FeSb2 Acta Chemica Scandinavica 23 (1969) 3043-3050 LDA+U potential added for atom type 1 L= 2 spin up Orbital potential real part M= -2 0.01411 0.00000 0.00333 0.00000 -0.01625 M= -1 0.00000 -0.01242 0.00000 -0.01530 0.00000 M= 0 0.00333 0.00000 0.09649 0.00000 0.00333 M= 1 0.00000 -0.01530 0.00000 -0.01242 0.00000 M= 2 -0.01625 0.00000 0.00333 0.00000 0.01411 Orbital potential imaginary part M= -2 0.00000 0.00000 -0.01060 0.00000 -0.04437 M= -1 0.00000 0.00000 0.00000 0.02247 0.00000 M= 0 0.01060 0.00000 0.00000 0.00000 -0.01060 M= 1 0.00000 -0.02247 0.00000 0.00000 0.00000 M= 2 0.04437 0.00000 0.01060 0.00000 0.00000 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 0.09072 0.00000 0.00000 0.00000 0.08094 0.00000 0.00000 0.00000 0.16551 11.02239 0.00000 0.00000 0.00000 12.35427 0.00000 0.00000 0.00000 6.04202 :E0_0001: E( 0)= 0.3310 APW+lo :E0_0001: E( 0)= -5.7640 E(BOTTOM)= -5.772 E(TOP)= -5.756 LOCAL ORBITAL :E1_0001: E( 1)= 0.4390 APW+lo :E1_0001: E( 1)= -3.2850 E(BOTTOM)= -3.309 E(TOP)= -3.261 LOCAL ORBITAL :E2_0001: E( 2)= 0.5080 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.441732E+00 0.116130E+00 0.130482E+00 0.327911E+00 0.274017E-01 3 3 3 1 0.523002E+00 0.645248E-01 -0.988731E-01 -0.318136E+00 0.175630E-01 2 2 2 2 0.145950E+00 -0.123302E+00 -0.671937E+00 -0.528777E+00 0.109299E+01 0 0 0 3 0.703422E+00 0.682209E+00 -0.603865E-01 -0.286025E+00 0.516344E-02 0 0 0 4 0.805146E+00 0.115428E+01 -0.413861E-01 -0.258050E+00 0.193773E-02 0 0 0 5 0.888069E+00 0.165861E+01 -0.315777E-01 -0.239135E+00 0.965387E-03 0 0 0 6 0.961377E+00 0.220108E+01 -0.253486E-01 -0.224451E+00 0.548117E-03 0 0 0 7 0.102830E+01 0.278145E+01 -0.210114E-01 -0.212413E+00 0.337760E-03 0 0 0 8 0.109048E+01 0.339838E+01 -0.178190E-01 -0.202233E+00 0.220621E-03 0 0 0 9 0.114891E+01 0.405031E+01 -0.153772E-01 -0.193444E+00 0.150654E-03 0 0 0 10 0.120425E+01 0.473574E+01 -0.134549E-01 -0.185740E+00 0.106581E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.196253E-01 -0.297583E-01 0.111435E-01 -0.124092E-01 0 2 0 1 -0.374418E-01 0.522705E-01 0.498772E-01 -0.420774E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.87236 2.95327 0.00000 LO COEFFICIENT: l,A,B,C 0 0.04436 0.00000 0.99852 LO COEFFICIENT: l,A,B,C 1 0.81884 4.33138 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07116 0.00000 0.99392 LO COEFFICIENT: l,A,B,C 2 0.97517 0.21181 0.00000 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 103 :E0_0002: E( 0)= 0.3790 APW+lo :E0_0002: E( 0)= -0.0850 LOCAL ORBITAL :E1_0002: E( 1)= 0.4130 APW+lo :E1_0002: E( 1)= -6.5150 E(BOTTOM)= -6.537 E(TOP)= -6.493 LOCAL ORBITAL :E2_0002: E( 2)= 0.4760 APW+lo :E2_0002: E( 2)= -1.5040 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.354575E+00 -0.460328E+00 -0.162821E+00 -0.335948E+00 0.313915E-01 4 4 4 1 -0.526668E+00 0.141104E+00 0.112482E+00 0.338365E+00 0.146747E-01 3 3 3 2 0.623705E+00 0.468531E+00 0.343268E-01 -0.285418E+00 0.777795E-01 2 2 2 3 0.716285E+00 0.583687E+00 -0.931913E-01 -0.346883E+00 0.134355E-01 0 0 0 4 0.894644E+00 0.129393E+01 -0.448955E-01 -0.281851E+00 0.187166E-02 0 0 0 5 0.100395E+01 0.196976E+01 -0.323426E-01 -0.256751E+00 0.797711E-03 0 0 0 6 0.109521E+01 0.268025E+01 -0.253213E-01 -0.239149E+00 0.423517E-03 0 0 0 7 0.117641E+01 0.343276E+01 -0.207018E-01 -0.225351E+00 0.251549E-03 0 0 0 8 0.125079E+01 0.422826E+01 -0.174075E-01 -0.213972E+00 0.160621E-03 0 0 0 9 0.132007E+01 0.506604E+01 -0.149369E-01 -0.204299E+00 0.108045E-03 0 0 0 10 0.138530E+01 0.594489E+01 -0.130174E-01 -0.195907E+00 0.756428E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.426538E+00 -0.300567E+00 0.996950E+00 -0.138265E-01 0 4 0 1 0.331956E-01 -0.641735E-01 0.215736E-01 -0.168577E-01 0 2 0 2 -0.902674E-01 0.173730E+00 0.391864E+00 -0.249501E+00 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.93296 2.03171 0.00000 LO COEFFICIENT: l,A,B,C 0 5.46071 0.00000 -4.53942 LO COEFFICIENT: l,A,B,C 1 0.86982 4.07271 0.00000 LO COEFFICIENT: l,A,B,C 1 0.06282 0.00000 0.99667 LO COEFFICIENT: l,A,B,C 2 0.19361 -3.51780 0.00000 LO COEFFICIENT: l,A,B,C 2 0.13589 0.00000 0.93891 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 195 CPTIME ATPAR = 0.1 R-MT= 2.5000000 2.2700000 FRACTIONAL VOLUME WITHIN MT= 0.0795487 0.0595512 ONE/UNIT CELL VOLUME= 0.121541494E-02 LATTICE CONSTANTS ARE: 11.02239 12.35427 6.04202 alloc Warp 0.6 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.00507 K= 0 -1 0 IND= 2 1. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 0 IND= 2 1. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 -1 0 IND= 4 1. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00436 2. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00436 3. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00436 4. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00436 K= 0 -2 0 IND= 2 1. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.00701 2. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.00701 K= 0 0 -1 IND= 2 1. WAVE= 0 0 -1 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 0 1 TAUP= 0.00000 WARPING= 0.00000 K= -2 0 0 IND= 2 1. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00901 2. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00901 K= 0 -1 -1 IND= 4 1. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.00732 2. WAVE= 0 1 -1 TAUP= 1.00000 WARPING= 0.00732 3. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.00732 4. WAVE= 0 -1 1 TAUP= 1.00000 WARPING= 0.00732 Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3290.189 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.04545 0.00000 3336 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140689 -6.5140689 -6.5119926 -6.5119926 -6.5116832 -6.5116832 -6.5045870 -6.5045870 -6.5045159 -6.5045159 -5.7619325 -5.7619325 -3.3037144 -3.3037144 -3.2772428 -3.2772428 -3.2565346 -3.2565346 -1.5162468 -1.5162468 -1.5102301 -1.5102301 -1.5083858 -1.5083858 -1.5054055 -1.5054055 -1.5037387 -1.5037387 -1.5022804 -1.5022804 -1.5020188 -1.5020188 -1.5011756 -1.5011756 -1.4993200 -1.4993200 -1.4967118 -1.4967118 -0.2467493 -0.2467493 -0.0849568 -0.0849568 0.1839685 0.1839685 0.4229426 0.4229426 0.5005117 0.5005117 0.5007930 0.5007930 0.5066313 0.5066313 0.5232380 0.5232380 0.5598196 0.5598196 0.7852661 0.7852661 0.8588079 0.8588079 0.8656870 0.8656870 0.9956136 0.9956136 1.0143233 1.0143233 1.1066819 1.1066819 1.1716492 1.1716492 1.3344868 1.3344868 1.4061288 1.4061288 1.4516639 1.4516639 1.5899504 1.5899504 1.6561823 1.6561823 1.6628695 1.6628695 1.6941117 1.6941117 1.8663396 1.8663396 1.8837206 1.8837206 1.9165447 1.9165447 1.9554741 1.9554741 1.9584445 1.9584445 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04545 0.02222 3337 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140877 -6.5140877 -6.5140688 -6.5140688 -6.5119885 -6.5119885 -6.5116831 -6.5116831 -6.5045854 -6.5045854 -6.5045154 -6.5045154 -5.7619321 -5.7619321 -3.3037201 -3.3037201 -3.2772421 -3.2772421 -3.2565339 -3.2565339 -1.5162059 -1.5162059 -1.5101821 -1.5101821 -1.5083588 -1.5083588 -1.5054164 -1.5054164 -1.5037228 -1.5037228 -1.5022707 -1.5022707 -1.5020095 -1.5020095 -1.5011665 -1.5011665 -1.4993119 -1.4993119 -1.4966794 -1.4966794 -0.2462453 -0.2462453 -0.0844927 -0.0844927 0.1844879 0.1844879 0.4228699 0.4228699 0.4987848 0.4987848 0.5020912 0.5020912 0.5063901 0.5063901 0.5237755 0.5237755 0.5599696 0.5599696 0.7851344 0.7851344 0.8567502 0.8567502 0.8623561 0.8623561 0.9898905 0.9898905 1.0152640 1.0152640 1.1073860 1.1073860 1.1785632 1.1785632 1.3303875 1.3303875 1.3982648 1.3982648 1.4698932 1.4698932 1.5895834 1.5895834 1.6283846 1.6283846 1.6790291 1.6790291 1.7041633 1.7041633 1.8460355 1.8460355 1.8879787 1.8879787 1.9108221 1.9108221 1.9468147 1.9468147 1.9851528 1.9851528 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04545 0.04444 3338 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140901 -6.5140901 -6.5140678 -6.5140678 -6.5119907 -6.5119907 -6.5116825 -6.5116825 -6.5045870 -6.5045870 -6.5045150 -6.5045150 -5.7619311 -5.7619311 -3.3037372 -3.3037372 -3.2772405 -3.2772405 -3.2565325 -3.2565325 -1.5160791 -1.5160791 -1.5100375 -1.5100375 -1.5084293 -1.5084293 -1.5054501 -1.5054501 -1.5036901 -1.5036901 -1.5022664 -1.5022664 -1.5020334 -1.5020334 -1.5012304 -1.5012304 -1.4993058 -1.4993058 -1.4967027 -1.4967027 -0.2447344 -0.2447344 -0.0831036 -0.0831036 0.1860430 0.1860430 0.4226384 0.4226384 0.4967094 0.4967094 0.5027416 0.5027416 0.5059174 0.5059174 0.5252247 0.5252247 0.5603826 0.5603826 0.7844274 0.7844274 0.8444352 0.8444352 0.8603713 0.8603713 0.9741982 0.9741982 1.0176569 1.0176569 1.1092490 1.1092490 1.1977908 1.1977908 1.3134687 1.3134687 1.3994364 1.3994364 1.5026987 1.5026987 1.5848274 1.5848274 1.6006314 1.6006314 1.6830980 1.6830980 1.7258711 1.7258711 1.8151897 1.8151897 1.8723909 1.8723909 1.9039908 1.9039908 1.9543494 1.9543494 1.9937787 1.9937787 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04545 0.06667 3339 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140888 -6.5140888 -6.5140769 -6.5140769 -6.5119898 -6.5119898 -6.5116808 -6.5116808 -6.5045857 -6.5045857 -6.5045123 -6.5045123 -5.7619295 -5.7619295 -3.3037660 -3.3037660 -3.2772374 -3.2772374 -3.2565298 -3.2565298 -1.5159152 -1.5159152 -1.5098663 -1.5098663 -1.5085498 -1.5085498 -1.5054719 -1.5054719 -1.5036237 -1.5036237 -1.5022141 -1.5022141 -1.5020433 -1.5020433 -1.5012855 -1.5012855 -1.4992851 -1.4992851 -1.4966939 -1.4966939 -0.2422195 -0.2422195 -0.0807928 -0.0807928 0.1886278 0.1886278 0.4222113 0.4222113 0.4946140 0.4946140 0.5021190 0.5021190 0.5057520 0.5057520 0.5272192 0.5272192 0.5609366 0.5609366 0.7817325 0.7817325 0.8267451 0.8267451 0.8595958 0.8595958 0.9515903 0.9515903 1.0208387 1.0208387 1.1119424 1.1119424 1.2255034 1.2255034 1.2873461 1.2873461 1.4150780 1.4150780 1.5315414 1.5315414 1.5661382 1.5661382 1.5950604 1.5950604 1.6843812 1.6843812 1.7387002 1.7387002 1.7862974 1.7862974 1.8486751 1.8486751 1.8996884 1.8996884 1.9548704 1.9548704 1.9845555 1.9845555 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4665.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3317.760 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.04545 0.08889 3340 MATRIX SIZE 720 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140952 -6.5140952 -6.5140892 -6.5140892 -6.5119931 -6.5119931 -6.5116819 -6.5116819 -6.5045864 -6.5045864 -6.5045150 -6.5045150 -5.7619273 -5.7619273 -3.3038068 -3.3038068 -3.2772339 -3.2772339 -3.2565270 -3.2565270 -1.5157122 -1.5157122 -1.5096606 -1.5096606 -1.5086967 -1.5086967 -1.5055766 -1.5055766 -1.5035691 -1.5035691 -1.5022264 -1.5022264 -1.5021597 -1.5021597 -1.5014373 -1.5014373 -1.4992742 -1.4992742 -1.4967499 -1.4967499 -0.2387060 -0.2387060 -0.0775693 -0.0775693 0.1922308 0.1922308 0.4215259 0.4215259 0.4926262 0.4926262 0.5003942 0.5003942 0.5056965 0.5056965 0.5293674 0.5293674 0.5614397 0.5614397 0.7731051 0.7731051 0.8122283 0.8122283 0.8583947 0.8583947 0.9250865 0.9250865 1.0244832 1.0244832 1.1152948 1.1152948 1.2454110 1.2454110 1.2726422 1.2726422 1.4334374 1.4334374 1.5233278 1.5233278 1.5788317 1.5788317 1.6007358 1.6007358 1.6851581 1.6851581 1.7292627 1.7292627 1.7676187 1.7676187 1.8277509 1.8277509 1.8920175 1.8920175 1.9494616 1.9494616 1.9812982 1.9812982 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4588.271 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3495.826 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04545 0.11111 3341 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140947 -6.5140947 -6.5140935 -6.5140935 -6.5119920 -6.5119920 -6.5116796 -6.5116796 -6.5045847 -6.5045847 -6.5045132 -6.5045132 -5.7619244 -5.7619244 -3.3038559 -3.3038559 -3.2772286 -3.2772286 -3.2565224 -3.2565224 -1.5153839 -1.5153839 -1.5093506 -1.5093506 -1.5087621 -1.5087621 -1.5056133 -1.5056133 -1.5034721 -1.5034721 -1.5022779 -1.5022779 -1.5021333 -1.5021333 -1.5015447 -1.5015447 -1.4992380 -1.4992380 -1.4967482 -1.4967482 -0.2342010 -0.2342010 -0.0734446 -0.0734446 0.1968362 0.1968362 0.4205218 0.4205218 0.4908282 0.4908282 0.4979674 0.4979674 0.5052269 0.5052269 0.5312961 0.5312961 0.5616639 0.5616639 0.7561236 0.7561236 0.8059527 0.8059527 0.8556774 0.8556774 0.8977433 0.8977433 1.0285384 1.0285384 1.1191430 1.1191430 1.2226271 1.2226271 1.3052830 1.3052830 1.4363754 1.4363754 1.5167777 1.5167777 1.5857683 1.5857683 1.6255076 1.6255076 1.6854668 1.6854668 1.7064154 1.7064154 1.7549526 1.7549526 1.8097901 1.8097901 1.8781305 1.8781305 1.9444151 1.9444151 1.9914359 1.9914359 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4549.929 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.020 599.010 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.04545 0.13333 3342 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141014 -6.5141014 -6.5140970 -6.5140970 -6.5119915 -6.5119915 -6.5116781 -6.5116781 -6.5045835 -6.5045835 -6.5045133 -6.5045133 -5.7619210 -5.7619210 -3.3039139 -3.3039139 -3.2772226 -3.2772226 -3.2565173 -3.2565173 -1.5150457 -1.5150457 -1.5091641 -1.5091641 -1.5086632 -1.5086632 -1.5057018 -1.5057018 -1.5033809 -1.5033809 -1.5023870 -1.5023870 -1.5020793 -1.5020793 -1.5016855 -1.5016855 -1.4992028 -1.4992028 -1.4967828 -1.4967828 -0.2287152 -0.2287152 -0.0684365 -0.0684365 0.2024199 0.2024199 0.4191228 0.4191228 0.4890820 0.4890820 0.4948479 0.4948479 0.5040218 0.5040218 0.5326100 0.5326100 0.5614293 0.5614293 0.7361097 0.7361097 0.8041780 0.8041780 0.8475058 0.8475058 0.8753223 0.8753223 1.0330245 1.0330245 1.1230231 1.1230231 1.1962514 1.1962514 1.3458544 1.3458544 1.4159065 1.4159065 1.5295113 1.5295113 1.5854180 1.5854180 1.6481860 1.6481860 1.6758249 1.6758249 1.6977625 1.6977625 1.7447381 1.7447381 1.7944397 1.7944397 1.8579901 1.8579901 1.9430044 1.9430044 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1191.318 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.04545 0.15556 3343 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141081 -6.5141081 -6.5141024 -6.5141024 -6.5119903 -6.5119903 -6.5116773 -6.5116773 -6.5045826 -6.5045826 -6.5045114 -6.5045114 -5.7619172 -5.7619172 -3.3039802 -3.3039802 -3.2772164 -3.2772164 -3.2565116 -3.2565116 -1.5146752 -1.5146752 -1.5092391 -1.5092391 -1.5082584 -1.5082584 -1.5058278 -1.5058278 -1.5032904 -1.5032904 -1.5025051 -1.5025051 -1.5020117 -1.5020117 -1.5018043 -1.5018043 -1.4991670 -1.4991670 -1.4967936 -1.4967936 -0.2222627 -0.2222627 -0.0625688 -0.0625688 0.2089510 0.2089510 0.4172579 0.4172579 0.4866540 0.4866540 0.4910165 0.4910165 0.5020122 0.5020122 0.5328984 0.5328984 0.5607995 0.5607995 0.7179448 0.7179448 0.8011761 0.8011761 0.8300685 0.8300685 0.8651015 0.8651015 1.0379431 1.0379431 1.1255244 1.1255244 1.1738891 1.1738891 1.3776496 1.3776496 1.3957095 1.3957095 1.5388343 1.5388343 1.5846674 1.5846674 1.6509442 1.6509442 1.6677500 1.6677500 1.7017265 1.7017265 1.7412856 1.7412856 1.7893946 1.7893946 1.8367094 1.8367094 1.9447190 1.9447190 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04545 0.17778 3344 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141165 -6.5141165 -6.5141091 -6.5141091 -6.5119888 -6.5119888 -6.5116756 -6.5116756 -6.5045800 -6.5045800 -6.5045089 -6.5045089 -5.7619131 -5.7619131 -3.3040532 -3.3040532 -3.2772094 -3.2772094 -3.2565047 -3.2565047 -1.5143034 -1.5143034 -1.5093937 -1.5093937 -1.5077428 -1.5077428 -1.5059705 -1.5059705 -1.5032249 -1.5032249 -1.5026040 -1.5026040 -1.5020148 -1.5020148 -1.5018214 -1.5018214 -1.4991134 -1.4991134 -1.4968004 -1.4968004 -0.2148620 -0.2148620 -0.0558743 -0.0558743 0.2163877 0.2163877 0.4148409 0.4148409 0.4808996 0.4808996 0.4874770 0.4874770 0.4997199 0.4997199 0.5318939 0.5318939 0.5601561 0.5601561 0.7039399 0.7039399 0.7868886 0.7868886 0.8191531 0.8191531 0.8608976 0.8608976 1.0432153 1.0432153 1.1225949 1.1225949 1.1606705 1.1606705 1.3505216 1.3505216 1.4293725 1.4293725 1.5337555 1.5337555 1.5795625 1.5795625 1.6452224 1.6452224 1.6712145 1.6712145 1.7003251 1.7003251 1.7413410 1.7413410 1.7935475 1.7935475 1.8308952 1.8308952 1.9485699 1.9485699 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4473.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04545 0.20000 3345 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141268 -6.5141268 -6.5141169 -6.5141169 -6.5119872 -6.5119872 -6.5116745 -6.5116745 -6.5045790 -6.5045790 -6.5045053 -6.5045053 -5.7619087 -5.7619087 -3.3041320 -3.3041320 -3.2772018 -3.2772018 -3.2564981 -3.2564981 -1.5139143 -1.5139143 -1.5095852 -1.5095852 -1.5071687 -1.5071687 -1.5061248 -1.5061248 -1.5031942 -1.5031942 -1.5026961 -1.5026961 -1.5021456 -1.5021456 -1.5017038 -1.5017038 -1.4990816 -1.4990816 -1.4968154 -1.4968154 -0.2065375 -0.2065375 -0.0483974 -0.0483974 0.2246718 0.2246718 0.4117360 0.4117360 0.4700471 0.4700471 0.4840858 0.4840858 0.4981268 0.4981268 0.5297205 0.5297205 0.5598728 0.5598728 0.6948550 0.6948550 0.7632410 0.7632410 0.8175403 0.8175403 0.8581865 0.8581865 1.0486098 1.0486098 1.1121323 1.1121323 1.1594362 1.1594362 1.3181214 1.3181214 1.4560011 1.4560011 1.5222854 1.5222854 1.5721337 1.5721337 1.6393633 1.6393633 1.6653045 1.6653045 1.7067669 1.7067669 1.7443082 1.7443082 1.7873079 1.7873079 1.8589925 1.8589925 1.9544596 1.9544596 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04545 0.22222 3346 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141392 -6.5141392 -6.5141248 -6.5141248 -6.5119862 -6.5119862 -6.5116701 -6.5116701 -6.5045765 -6.5045765 -6.5044991 -6.5044991 -5.7619039 -5.7619039 -3.3042138 -3.3042138 -3.2771932 -3.2771932 -3.2564903 -3.2564903 -1.5135020 -1.5135020 -1.5098413 -1.5098413 -1.5066488 -1.5066488 -1.5062115 -1.5062115 -1.5032305 -1.5032305 -1.5027183 -1.5027183 -1.5022728 -1.5022728 -1.5015502 -1.5015502 -1.4990269 -1.4990269 -1.4967869 -1.4967869 -0.1973207 -0.1973207 -0.0401974 -0.0401974 0.2337212 0.2337212 0.4076756 0.4076756 0.4548283 0.4548283 0.4797877 0.4797877 0.4976153 0.4976153 0.5267404 0.5267404 0.5599389 0.5599389 0.6903155 0.6903155 0.7393323 0.7393323 0.8169445 0.8169445 0.8566503 0.8566503 1.0535685 1.0535685 1.1006845 1.1006845 1.1643645 1.1643645 1.2863806 1.2863806 1.4567482 1.4567482 1.5079779 1.5079779 1.5813373 1.5813373 1.6253691 1.6253691 1.6590340 1.6590340 1.7077924 1.7077924 1.7460913 1.7460913 1.8015100 1.8015100 1.8967841 1.8967841 1.9637010 1.9637010 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4398.698 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.04545 0.24444 3347 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141495 -6.5141495 -6.5141262 -6.5141262 -6.5119850 -6.5119850 -6.5116703 -6.5116703 -6.5045770 -6.5045770 -6.5044957 -6.5044957 -5.7618992 -5.7618992 -3.3042970 -3.3042970 -3.2771854 -3.2771854 -3.2564832 -3.2564832 -1.5130929 -1.5130929 -1.5100409 -1.5100409 -1.5065070 -1.5065070 -1.5058235 -1.5058235 -1.5033432 -1.5033432 -1.5028043 -1.5028043 -1.5023474 -1.5023474 -1.5013596 -1.5013596 -1.4989828 -1.4989828 -1.4968039 -1.4968039 -0.1872537 -0.1872537 -0.0313546 -0.0313546 0.2434101 0.2434101 0.4020031 0.4020031 0.4370374 0.4370374 0.4743886 0.4743886 0.4978770 0.4978770 0.5231440 0.5231440 0.5600392 0.5600392 0.6892028 0.6892028 0.7181138 0.7181138 0.8145296 0.8145296 0.8570095 0.8570095 1.0569761 1.0569761 1.0933561 1.0933561 1.1710084 1.1710084 1.2566291 1.2566291 1.4389027 1.4389027 1.4866689 1.4866689 1.5868936 1.5868936 1.6265485 1.6265485 1.6543897 1.6543897 1.7009612 1.7009612 1.7481022 1.7481022 1.8370613 1.8370613 1.9302918 1.9302918 1.9814806 1.9814806 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04545 0.26667 3348 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141590 -6.5141590 -6.5141439 -6.5141439 -6.5119858 -6.5119858 -6.5116717 -6.5116717 -6.5045803 -6.5045803 -6.5044932 -6.5044932 -5.7618945 -5.7618945 -3.3043830 -3.3043830 -3.2771777 -3.2771777 -3.2564764 -3.2564764 -1.5127184 -1.5127184 -1.5103254 -1.5103254 -1.5067087 -1.5067087 -1.5052399 -1.5052399 -1.5035376 -1.5035376 -1.5030087 -1.5030087 -1.5023895 -1.5023895 -1.5011415 -1.5011415 -1.4989522 -1.4989522 -1.4968359 -1.4968359 -0.1763903 -0.1763903 -0.0219806 -0.0219806 0.2535298 0.2535298 0.3931178 0.3931178 0.4196653 0.4196653 0.4678885 0.4678885 0.4985224 0.4985224 0.5189382 0.5189382 0.5598324 0.5598324 0.6893400 0.6893400 0.7017294 0.7017294 0.8096688 0.8096688 0.8596443 0.8596443 1.0578390 1.0578390 1.0920607 1.0920607 1.1762472 1.1762472 1.2312800 1.2312800 1.4151160 1.4151160 1.4617661 1.4617661 1.5634874 1.5634874 1.6391058 1.6391058 1.6570720 1.6570720 1.7053928 1.7053928 1.7540973 1.7540973 1.8797094 1.8797094 1.9505602 1.9505602 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4398.698 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04545 0.28889 3349 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141758 -6.5141758 -6.5141498 -6.5141498 -6.5119839 -6.5119839 -6.5116699 -6.5116699 -6.5045815 -6.5045815 -6.5044888 -6.5044888 -5.7618897 -5.7618897 -3.3044667 -3.3044667 -3.2771696 -3.2771696 -3.2564698 -3.2564698 -1.5123765 -1.5123765 -1.5105069 -1.5105069 -1.5068586 -1.5068586 -1.5046310 -1.5046310 -1.5037214 -1.5037214 -1.5031918 -1.5031918 -1.5023388 -1.5023388 -1.5009250 -1.5009250 -1.4988966 -1.4988966 -1.4968142 -1.4968142 -0.1648054 -0.1648054 -0.0122245 -0.0122245 0.2636966 0.2636966 0.3791538 0.3791538 0.4058536 0.4058536 0.4604275 0.4604275 0.4992512 0.4992512 0.5142032 0.5142032 0.5591011 0.5591011 0.6831235 0.6831235 0.6972321 0.6972321 0.8032134 0.8032134 0.8641169 0.8641169 1.0571498 1.0571498 1.0953722 1.0953722 1.1734068 1.1734068 1.2174166 1.2174166 1.3898992 1.3898992 1.4359403 1.4359403 1.5358248 1.5358248 1.6186629 1.6186629 1.6742507 1.6742507 1.7292611 1.7292611 1.7672484 1.7672484 1.9230090 1.9230090 1.9636864 1.9636864 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04545 0.31111 3350 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141851 -6.5141851 -6.5141562 -6.5141562 -6.5119805 -6.5119805 -6.5116680 -6.5116680 -6.5045793 -6.5045793 -6.5044843 -6.5044843 -5.7618851 -5.7618851 -3.3045471 -3.3045471 -3.2771620 -3.2771620 -3.2564625 -3.2564625 -1.5120315 -1.5120315 -1.5106858 -1.5106858 -1.5070202 -1.5070202 -1.5041704 -1.5041704 -1.5037652 -1.5037652 -1.5032709 -1.5032709 -1.5022848 -1.5022848 -1.5006414 -1.5006414 -1.4988466 -1.4988466 -1.4968016 -1.4968016 -0.1525965 -0.1525965 -0.0022928 -0.0022928 0.2731047 0.2731047 0.3623515 0.3623515 0.3946249 0.3946249 0.4524457 0.4524457 0.4997836 0.4997836 0.5091846 0.5091846 0.5577569 0.5577569 0.6742053 0.6742053 0.6998238 0.6998238 0.7967307 0.7967307 0.8696630 0.8696630 1.0565786 1.0565786 1.0997675 1.0997675 1.1598211 1.1598211 1.2192372 1.2192372 1.3648718 1.3648718 1.4103172 1.4103172 1.5077516 1.5077516 1.5943331 1.5943331 1.6844667 1.6844667 1.7489842 1.7489842 1.7987481 1.7987481 1.9563879 1.9563879 1.9828430 1.9828430 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.010 1102.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04545 0.33333 3351 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141946 -6.5141946 -6.5141617 -6.5141617 -6.5119772 -6.5119772 -6.5116671 -6.5116671 -6.5045794 -6.5045794 -6.5044805 -6.5044805 -5.7618807 -5.7618807 -3.3046234 -3.3046234 -3.2771549 -3.2771549 -3.2564561 -3.2564561 -1.5117387 -1.5117387 -1.5108245 -1.5108245 -1.5071622 -1.5071622 -1.5041162 -1.5041162 -1.5036496 -1.5036496 -1.5032127 -1.5032127 -1.5022102 -1.5022102 -1.5003849 -1.5003849 -1.4987824 -1.4987824 -1.4968072 -1.4968072 -0.1398976 -0.1398976 0.0075352 0.0075352 0.2799163 0.2799163 0.3478174 0.3478174 0.3829668 0.3829668 0.4446866 0.4446866 0.4995355 0.4995355 0.5044679 0.5044679 0.5558370 0.5558370 0.6679767 0.6679767 0.7024916 0.7024916 0.7919794 0.7919794 0.8755564 0.8755564 1.0562608 1.0562608 1.1007158 1.1007158 1.1480981 1.1480981 1.2280782 1.2280782 1.3408816 1.3408816 1.3855488 1.3855488 1.4801583 1.4801583 1.5691985 1.5691985 1.6933070 1.6933070 1.7590602 1.7590602 1.8437522 1.8437522 1.9700308 1.9700308 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4816.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2996.920 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04545 0.35556 3352 MATRIX SIZE 696 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142017 -6.5142017 -6.5141659 -6.5141659 -6.5119764 -6.5119764 -6.5116671 -6.5116671 -6.5045795 -6.5045795 -6.5044781 -6.5044781 -5.7618767 -5.7618767 -3.3046932 -3.3046932 -3.2771483 -3.2771483 -3.2564499 -3.2564499 -1.5114532 -1.5114532 -1.5109890 -1.5109890 -1.5073144 -1.5073144 -1.5041966 -1.5041966 -1.5037405 -1.5037405 -1.5027738 -1.5027738 -1.5021729 -1.5021729 -1.5001193 -1.5001193 -1.4987345 -1.4987345 -1.4968327 -1.4968327 -0.1268928 -0.1268928 0.0168898 0.0168898 0.2808734 0.2808734 0.3406663 0.3406663 0.3695059 0.3695059 0.4379193 0.4379193 0.4964930 0.4964930 0.5020093 0.5020093 0.5534953 0.5534953 0.6642810 0.6642810 0.7036462 0.7036462 0.7905418 0.7905418 0.8810732 0.8810732 1.0543172 1.0543172 1.0958032 1.0958032 1.1469181 1.1469181 1.2389514 1.2389514 1.3185746 1.3185746 1.3621731 1.3621731 1.4535578 1.4535578 1.5442944 1.5442944 1.7020239 1.7020239 1.7663725 1.7663725 1.8919305 1.8919305 1.9777274 1.9777274 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4900.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04545 0.37778 3353 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142140 -6.5142140 -6.5141805 -6.5141805 -6.5119763 -6.5119763 -6.5116687 -6.5116687 -6.5045819 -6.5045819 -6.5044791 -6.5044791 -5.7618733 -5.7618733 -3.3047578 -3.3047578 -3.2771426 -3.2771426 -3.2564456 -3.2564456 -1.5112810 -1.5112810 -1.5111262 -1.5111262 -1.5074762 -1.5074762 -1.5043460 -1.5043460 -1.5039606 -1.5039606 -1.5024379 -1.5024379 -1.5021380 -1.5021380 -1.4998939 -1.4998939 -1.4987255 -1.4987255 -1.4968502 -1.4968502 -0.1138447 -0.1138447 0.0253042 0.0253042 0.2749871 0.2749871 0.3426812 0.3426812 0.3544611 0.3544611 0.4325228 0.4325228 0.4910234 0.4910234 0.5012332 0.5012332 0.5509568 0.5509568 0.6624130 0.6624130 0.7027870 0.7027870 0.7932604 0.7932604 0.8854163 0.8854163 1.0475581 1.0475581 1.0919362 1.0919362 1.1534823 1.1534823 1.2499676 1.2499676 1.2986641 1.2986641 1.3407959 1.3407959 1.4284659 1.4284659 1.5200931 1.5200931 1.7106138 1.7106138 1.7724791 1.7724791 1.9390945 1.9390945 1.9835458 1.9835458 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.010 1083.681 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04545 0.40000 3354 MATRIX SIZE 694 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142178 -6.5142178 -6.5141856 -6.5141856 -6.5119729 -6.5119729 -6.5116671 -6.5116671 -6.5045802 -6.5045802 -6.5044767 -6.5044767 -5.7618702 -5.7618702 -3.3048125 -3.3048125 -3.2771374 -3.2771374 -3.2564409 -3.2564409 -1.5112890 -1.5112890 -1.5109971 -1.5109971 -1.5075781 -1.5075781 -1.5044082 -1.5044082 -1.5040881 -1.5040881 -1.5022370 -1.5022370 -1.5018997 -1.5018997 -1.4996226 -1.4996226 -1.4986912 -1.4986912 -1.4968215 -1.4968215 -0.1011202 -0.1011202 0.0322590 0.0322590 0.2665473 0.2665473 0.3365711 0.3365711 0.3522778 0.3522778 0.4284873 0.4284873 0.4845982 0.4845982 0.5005261 0.5005261 0.5485066 0.5485066 0.6617414 0.6617414 0.7003846 0.7003846 0.7999374 0.7999374 0.8876570 0.8876570 1.0365249 1.0365249 1.0935770 1.0935770 1.1627995 1.1627995 1.2592200 1.2592200 1.2823417 1.2823417 1.3224316 1.3224316 1.4055593 1.4055593 1.4971074 1.4971074 1.7190110 1.7190110 1.7777103 1.7777103 1.9753149 1.9753149 1.9906386 1.9906386 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2737.575 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04545 0.42222 3355 MATRIX SIZE 690 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142223 -6.5142223 -6.5141902 -6.5141902 -6.5119719 -6.5119719 -6.5116638 -6.5116638 -6.5045782 -6.5045782 -6.5044743 -6.5044743 -5.7618676 -5.7618676 -3.3048577 -3.3048577 -3.2771325 -3.2771325 -3.2564368 -3.2564368 -1.5113901 -1.5113901 -1.5108305 -1.5108305 -1.5076541 -1.5076541 -1.5044630 -1.5044630 -1.5042045 -1.5042045 -1.5021842 -1.5021842 -1.5016101 -1.5016101 -1.4994143 -1.4994143 -1.4986405 -1.4986405 -1.4968178 -1.4968178 -0.0892455 -0.0892455 0.0373017 0.0373017 0.2597594 0.2597594 0.3197287 0.3197287 0.3627491 0.3627491 0.4256261 0.4256261 0.4773844 0.4773844 0.4997328 0.4997328 0.5463927 0.5463927 0.6617408 0.6617408 0.6973510 0.6973510 0.8096966 0.8096966 0.8868200 0.8868200 1.0253284 1.0253284 1.0986378 1.0986378 1.1721449 1.1721449 1.2617964 1.2617964 1.2730174 1.2730174 1.3088888 1.3088888 1.3859900 1.3859900 1.4757524 1.4757524 1.7267158 1.7267158 1.7819350 1.7819350 1.9777032 1.9777032 1.9991884 1.9991884 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2894.762 Mflops Seclr4(Backtransform (CPU)) : 0.010 1041.357 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04545 0.44444 3356 MATRIX SIZE 688 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142270 -6.5142270 -6.5141935 -6.5141935 -6.5119708 -6.5119708 -6.5116636 -6.5116636 -6.5045769 -6.5045769 -6.5044722 -6.5044722 -5.7618657 -5.7618657 -3.3048924 -3.3048924 -3.2771291 -3.2771291 -3.2564337 -3.2564337 -1.5114740 -1.5114740 -1.5107169 -1.5107169 -1.5077329 -1.5077329 -1.5044938 -1.5044938 -1.5043061 -1.5043061 -1.5021504 -1.5021504 -1.5013664 -1.5013664 -1.4992670 -1.4992670 -1.4985976 -1.4985976 -1.4968268 -1.4968268 -0.0789504 -0.0789504 0.0402774 0.0402774 0.2567674 0.2567674 0.3031205 0.3031205 0.3736382 0.3736382 0.4237716 0.4237716 0.4697127 0.4697127 0.4989750 0.4989750 0.5447793 0.5447793 0.6620299 0.6620299 0.6945149 0.6945149 0.8215266 0.8215266 0.8822698 0.8822698 1.0166423 1.0166423 1.1047639 1.1047639 1.1795251 1.1795251 1.2571700 1.2571700 1.2697046 1.2697046 1.3016115 1.3016115 1.3717656 1.3717656 1.4567764 1.4567764 1.7332849 1.7332849 1.7850463 1.7850463 1.9717845 1.9717845 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2920.080 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04545 0.46667 3357 MATRIX SIZE 690 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142309 -6.5142309 -6.5141957 -6.5141957 -6.5119694 -6.5119694 -6.5116654 -6.5116654 -6.5045789 -6.5045789 -6.5044713 -6.5044713 -5.7618644 -5.7618644 -3.3049160 -3.3049160 -3.2771271 -3.2771271 -3.2564320 -3.2564320 -1.5115230 -1.5115230 -1.5106591 -1.5106591 -1.5077994 -1.5077994 -1.5045284 -1.5045284 -1.5043885 -1.5043885 -1.5021076 -1.5021076 -1.5012032 -1.5012032 -1.4991904 -1.4991904 -1.4986197 -1.4986197 -1.4968405 -1.4968405 -0.0711763 -0.0711763 0.0415308 0.0415308 0.2583666 0.2583666 0.2878180 0.2878180 0.3829588 0.3829588 0.4228101 0.4228101 0.4625722 0.4625722 0.4983821 0.4983821 0.5437134 0.5437134 0.6623529 0.6623529 0.6924021 0.6924021 0.8344081 0.8344081 0.8741960 0.8741960 1.0112168 1.0112168 1.1102279 1.1102279 1.1836393 1.1836393 1.2546793 1.2546793 1.2661682 1.2661682 1.2968505 1.2968505 1.3648189 1.3648189 1.4415548 1.4415548 1.7381705 1.7381705 1.7869800 1.7869800 1.9664278 1.9664278 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3128.657 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04545 0.48889 3358 MATRIX SIZE 690 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142330 -6.5142330 -6.5141967 -6.5141967 -6.5119677 -6.5119677 -6.5116653 -6.5116653 -6.5045795 -6.5045795 -6.5044710 -6.5044710 -5.7618637 -5.7618637 -3.3049281 -3.3049281 -3.2771261 -3.2771261 -3.2564313 -3.2564313 -1.5115443 -1.5115443 -1.5106266 -1.5106266 -1.5078228 -1.5078228 -1.5045539 -1.5045539 -1.5044507 -1.5044507 -1.5020675 -1.5020675 -1.5011230 -1.5011230 -1.4991425 -1.4991425 -1.4986089 -1.4986089 -1.4968483 -1.4968483 -0.0669349 -0.0669349 0.0418239 0.0418239 0.2644196 0.2644196 0.2747741 0.2747741 0.3885759 0.3885759 0.4225344 0.4225344 0.4579060 0.4579060 0.4980573 0.4980573 0.5431918 0.5431918 0.6625539 0.6625539 0.6912913 0.6912913 0.8465778 0.8465778 0.8643220 0.8643220 1.0087402 1.0087402 1.1134986 1.1134986 1.1849787 1.1849787 1.2536703 1.2536703 1.2658530 1.2658530 1.2921088 1.2921088 1.3635293 1.3635293 1.4325475 1.4325475 1.7408128 1.7408128 1.7878668 1.7878668 1.9634761 1.9634761 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3290.189 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09091 0.00000 3359 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140898 -6.5140898 -6.5140687 -6.5140687 -6.5119933 -6.5119933 -6.5116825 -6.5116825 -6.5045861 -6.5045861 -6.5045166 -6.5045166 -5.7619325 -5.7619325 -3.3037144 -3.3037144 -3.2772428 -3.2772428 -3.2565346 -3.2565346 -1.5162409 -1.5162409 -1.5102304 -1.5102304 -1.5083909 -1.5083909 -1.5054064 -1.5054064 -1.5037172 -1.5037172 -1.5023129 -1.5023129 -1.5020068 -1.5020068 -1.5011916 -1.5011916 -1.4992922 -1.4992922 -1.4967252 -1.4967252 -0.2454416 -0.2454416 -0.0891463 -0.0891463 0.1904104 0.1904104 0.4229189 0.4229189 0.4993314 0.4993314 0.5011239 0.5011239 0.5078442 0.5078442 0.5217514 0.5217514 0.5579857 0.5579857 0.7760106 0.7760106 0.8626210 0.8626210 0.8670742 0.8670742 0.9926666 0.9926666 1.0043089 1.0043089 1.1277962 1.1277962 1.1742039 1.1742039 1.3314388 1.3314388 1.4110448 1.4110448 1.4590528 1.4590528 1.5585164 1.5585164 1.6559364 1.6559364 1.6629984 1.6629984 1.7252922 1.7252922 1.8558259 1.8558259 1.8793221 1.8793221 1.9139872 1.9139872 1.9499979 1.9499979 1.9551873 1.9551873 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09091 0.02222 3360 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140887 -6.5140887 -6.5140662 -6.5140662 -6.5119929 -6.5119929 -6.5116819 -6.5116819 -6.5045859 -6.5045859 -6.5045158 -6.5045158 -5.7619321 -5.7619321 -3.3037197 -3.3037197 -3.2772421 -3.2772421 -3.2565340 -3.2565340 -1.5161776 -1.5161776 -1.5101705 -1.5101705 -1.5083996 -1.5083996 -1.5054118 -1.5054118 -1.5036964 -1.5036964 -1.5023055 -1.5023055 -1.5019766 -1.5019766 -1.5012040 -1.5012040 -1.4992872 -1.4992872 -1.4967241 -1.4967241 -0.2449383 -0.2449383 -0.0886784 -0.0886784 0.1909224 0.1909224 0.4228484 0.4228484 0.4977762 0.4977762 0.5023386 0.5023386 0.5074379 0.5074379 0.5223944 0.5223944 0.5581268 0.5581268 0.7759679 0.7759679 0.8584425 0.8584425 0.8657932 0.8657932 0.9868226 0.9868226 1.0052013 1.0052013 1.1290904 1.1290904 1.1806275 1.1806275 1.3291936 1.3291936 1.4016136 1.4016136 1.4768374 1.4768374 1.5586474 1.5586474 1.6277404 1.6277404 1.6859865 1.6859865 1.7278087 1.7278087 1.8370803 1.8370803 1.8842403 1.8842403 1.9095720 1.9095720 1.9402327 1.9402327 1.9788806 1.9788806 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3317.760 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09091 0.04444 3361 MATRIX SIZE 720 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140891 -6.5140891 -6.5140761 -6.5140761 -6.5119908 -6.5119908 -6.5116825 -6.5116825 -6.5045846 -6.5045846 -6.5045173 -6.5045173 -5.7619311 -5.7619311 -3.3037378 -3.3037378 -3.2772404 -3.2772404 -3.2565325 -3.2565325 -1.5160940 -1.5160940 -1.5101169 -1.5101169 -1.5084757 -1.5084757 -1.5054643 -1.5054643 -1.5036721 -1.5036721 -1.5022915 -1.5022915 -1.5020310 -1.5020310 -1.5012653 -1.5012653 -1.4992804 -1.4992804 -1.4967232 -1.4967232 -0.2434295 -0.2434295 -0.0872760 -0.0872760 0.1924560 0.1924560 0.4226186 0.4226186 0.4954374 0.4954374 0.5035432 0.5035432 0.5064989 0.5064989 0.5240814 0.5240814 0.5585027 0.5585027 0.7756465 0.7756465 0.8443985 0.8443985 0.8652088 0.8652088 0.9709582 0.9709582 1.0074059 1.0074059 1.1318431 1.1318431 1.1990824 1.1990824 1.3163906 1.3163906 1.3990145 1.3990145 1.5083240 1.5083240 1.5585655 1.5585655 1.5967030 1.5967030 1.6997462 1.6997462 1.7359900 1.7359900 1.8100553 1.8100553 1.8665701 1.8665701 1.9065393 1.9065393 1.9483056 1.9483056 1.9922916 1.9922916 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3290.189 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09091 0.06667 3362 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140914 -6.5140914 -6.5140764 -6.5140764 -6.5119928 -6.5119928 -6.5116816 -6.5116816 -6.5045859 -6.5045859 -6.5045167 -6.5045167 -5.7619295 -5.7619295 -3.3037663 -3.3037663 -3.2772375 -3.2772375 -3.2565302 -3.2565302 -1.5159068 -1.5159068 -1.5098723 -1.5098723 -1.5085564 -1.5085564 -1.5055070 -1.5055070 -1.5036181 -1.5036181 -1.5022899 -1.5022899 -1.5020526 -1.5020526 -1.5013446 -1.5013446 -1.4992661 -1.4992661 -1.4967490 -1.4967490 -0.2409181 -0.2409181 -0.0849445 -0.0849445 0.1950036 0.1950036 0.4221916 0.4221916 0.4930631 0.4930631 0.5032546 0.5032546 0.5061452 0.5061452 0.5263422 0.5263422 0.5590095 0.5590095 0.7741792 0.7741792 0.8251552 0.8251552 0.8648151 0.8648151 0.9482864 0.9482864 1.0103506 1.0103506 1.1348174 1.1348174 1.2265087 1.2265087 1.2928268 1.2928268 1.4126289 1.4126289 1.5333840 1.5333840 1.5549180 1.5549180 1.5801520 1.5801520 1.7009022 1.7009022 1.7401004 1.7401004 1.7902899 1.7902899 1.8397018 1.8397018 1.9054624 1.9054624 1.9530575 1.9530575 1.9921825 1.9921825 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3290.189 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09091 0.08889 3363 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140934 -6.5140934 -6.5140885 -6.5140885 -6.5119928 -6.5119928 -6.5116798 -6.5116798 -6.5045846 -6.5045846 -6.5045151 -6.5045151 -5.7619272 -5.7619272 -3.3038062 -3.3038062 -3.2772331 -3.2772331 -3.2565265 -3.2565265 -1.5156954 -1.5156954 -1.5096583 -1.5096583 -1.5086824 -1.5086824 -1.5055461 -1.5055461 -1.5035473 -1.5035473 -1.5022813 -1.5022813 -1.5021134 -1.5021134 -1.5014427 -1.5014427 -1.4992371 -1.4992371 -1.4967504 -1.4967504 -0.2374093 -0.2374093 -0.0816907 -0.0816907 0.1985533 0.1985533 0.4215037 0.4215037 0.4908237 0.4908237 0.5013982 0.5013982 0.5064372 0.5064372 0.5287328 0.5287328 0.5594533 0.5594533 0.7687624 0.7687624 0.8071287 0.8071287 0.8639169 0.8639169 0.9219078 0.9219078 1.0137894 1.0137894 1.1376318 1.1376318 1.2502557 1.2502557 1.2757256 1.2757256 1.4307571 1.4307571 1.5215989 1.5215989 1.5586100 1.5586100 1.5979738 1.5979738 1.6931158 1.6931158 1.7302674 1.7302674 1.7806266 1.7806266 1.8158503 1.8158503 1.9037590 1.9037590 1.9543482 1.9543482 1.9865320 1.9865320 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09091 0.11111 3364 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140948 -6.5140948 -6.5140932 -6.5140932 -6.5119919 -6.5119919 -6.5116788 -6.5116788 -6.5045836 -6.5045836 -6.5045137 -6.5045137 -5.7619244 -5.7619244 -3.3038557 -3.3038557 -3.2772284 -3.2772284 -3.2565222 -3.2565222 -1.5153751 -1.5153751 -1.5093459 -1.5093459 -1.5087604 -1.5087604 -1.5056179 -1.5056179 -1.5034554 -1.5034554 -1.5023066 -1.5023066 -1.5021300 -1.5021300 -1.5015497 -1.5015497 -1.4992089 -1.4992089 -1.4967560 -1.4967560 -0.2329107 -0.2329107 -0.0775267 -0.0775267 0.2030860 0.2030860 0.4204803 0.4204803 0.4887702 0.4887702 0.4988639 0.4988639 0.5063548 0.5063548 0.5308723 0.5308723 0.5596136 0.5596136 0.7551036 0.7551036 0.7971592 0.7971592 0.8610462 0.8610462 0.8953161 0.8953161 1.0177036 1.0177036 1.1397936 1.1397936 1.2318126 1.2318126 1.3057686 1.3057686 1.4351347 1.4351347 1.5125015 1.5125015 1.5627277 1.5627277 1.6248131 1.6248131 1.6788792 1.6788792 1.7174540 1.7174540 1.7709911 1.7709911 1.7987354 1.7987354 1.8980001 1.8980001 1.9514763 1.9514763 1.9916872 1.9916872 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09091 0.13333 3365 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140998 -6.5140998 -6.5140963 -6.5140963 -6.5119883 -6.5119883 -6.5116764 -6.5116764 -6.5045811 -6.5045811 -6.5045103 -6.5045103 -5.7619210 -5.7619210 -3.3039135 -3.3039135 -3.2772222 -3.2772222 -3.2565166 -3.2565166 -1.5150377 -1.5150377 -1.5091338 -1.5091338 -1.5086505 -1.5086505 -1.5056975 -1.5056975 -1.5033562 -1.5033562 -1.5023547 -1.5023547 -1.5020681 -1.5020681 -1.5016508 -1.5016508 -1.4991682 -1.4991682 -1.4967369 -1.4967369 -0.2274328 -0.2274328 -0.0724692 -0.0724692 0.2085756 0.2085756 0.4190451 0.4190451 0.4867712 0.4867712 0.4958125 0.4958125 0.5054692 0.5054692 0.5323633 0.5323633 0.5593230 0.5593230 0.7362613 0.7362613 0.7938487 0.7938487 0.8498833 0.8498833 0.8765844 0.8765844 1.0221397 1.0221397 1.1398512 1.1398512 1.2091852 1.2091852 1.3457785 1.3457785 1.4159865 1.4159865 1.5208531 1.5208531 1.5694930 1.5694930 1.6347558 1.6347558 1.6700424 1.6700424 1.7062065 1.7062065 1.7658183 1.7658183 1.7885818 1.7885818 1.8835451 1.8835451 1.9476736 1.9476736 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09091 0.15556 3366 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141076 -6.5141076 -6.5141011 -6.5141011 -6.5119902 -6.5119902 -6.5116754 -6.5116754 -6.5045795 -6.5045795 -6.5045120 -6.5045120 -5.7619172 -5.7619172 -3.3039798 -3.3039798 -3.2772162 -3.2772162 -3.2565108 -3.2565108 -1.5146694 -1.5146694 -1.5092275 -1.5092275 -1.5082606 -1.5082606 -1.5058135 -1.5058135 -1.5032719 -1.5032719 -1.5024910 -1.5024910 -1.5020002 -1.5020002 -1.5017985 -1.5017985 -1.4991254 -1.4991254 -1.4967925 -1.4967925 -0.2209900 -0.2209900 -0.0665414 -0.0665414 0.2149859 0.2149859 0.4171156 0.4171156 0.4842211 0.4842211 0.4922056 0.4922056 0.5035661 0.5035661 0.5327823 0.5327823 0.5586647 0.5586647 0.7182961 0.7182961 0.7911054 0.7911054 0.8284485 0.8284485 0.8703250 0.8703250 1.0271390 1.0271390 1.1347512 1.1347512 1.1938119 1.1938119 1.3764413 1.3764413 1.3966392 1.3966392 1.5252254 1.5252254 1.5801358 1.5801358 1.6262247 1.6262247 1.6677412 1.6677412 1.6951707 1.6951707 1.7701357 1.7701357 1.7920611 1.7920611 1.8625113 1.8625113 1.9478922 1.9478922 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09091 0.17778 3367 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141172 -6.5141172 -6.5141091 -6.5141091 -6.5119888 -6.5119888 -6.5116745 -6.5116745 -6.5045783 -6.5045783 -6.5045089 -6.5045089 -5.7619131 -5.7619131 -3.3040534 -3.3040534 -3.2772091 -3.2772091 -3.2565047 -3.2565047 -1.5142971 -1.5142971 -1.5093981 -1.5093981 -1.5077364 -1.5077364 -1.5059659 -1.5059659 -1.5032006 -1.5032006 -1.5026076 -1.5026076 -1.5020145 -1.5020145 -1.5018241 -1.5018241 -1.4991000 -1.4991000 -1.4968043 -1.4968043 -0.2136010 -0.2136010 -0.0597748 -0.0597748 0.2222672 0.2222672 0.4146074 0.4146074 0.4793929 0.4793929 0.4883238 0.4883238 0.5009366 0.5009366 0.5318568 0.5318568 0.5580435 0.5580435 0.7041486 0.7041486 0.7807848 0.7807848 0.8127017 0.8127017 0.8676573 0.8676573 1.0327284 1.0327284 1.1228005 1.1228005 1.1885423 1.1885423 1.3506019 1.3506019 1.4270330 1.4270330 1.5213902 1.5213902 1.5806029 1.5806029 1.6196480 1.6196480 1.6636353 1.6636353 1.6905247 1.6905247 1.7721260 1.7721260 1.8132492 1.8132492 1.8452434 1.8452434 1.9512838 1.9512838 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09091 0.20000 3368 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141261 -6.5141261 -6.5141166 -6.5141166 -6.5119870 -6.5119870 -6.5116715 -6.5116715 -6.5045772 -6.5045772 -6.5045037 -6.5045037 -5.7619086 -5.7619086 -3.3041318 -3.3041318 -3.2772013 -3.2772013 -3.2564977 -3.2564977 -1.5138866 -1.5138866 -1.5095756 -1.5095756 -1.5071714 -1.5071714 -1.5061146 -1.5061146 -1.5031825 -1.5031825 -1.5026882 -1.5026882 -1.5021460 -1.5021460 -1.5017067 -1.5017067 -1.4990531 -1.4990531 -1.4967813 -1.4967813 -0.2052901 -0.2052901 -0.0522114 -0.0522114 0.2303505 0.2303505 0.4113925 0.4113925 0.4699137 0.4699137 0.4844983 0.4844983 0.4986551 0.4986551 0.5297279 0.5297279 0.5578300 0.5578300 0.6947547 0.6947547 0.7600344 0.7600344 0.8085529 0.8085529 0.8655593 0.8655593 1.0388842 1.0388842 1.1075557 1.1075557 1.1903480 1.1903480 1.3185566 1.3185566 1.4467049 1.4467049 1.5214754 1.5214754 1.5695842 1.5695842 1.6140965 1.6140965 1.6500271 1.6500271 1.7081162 1.7081162 1.7745490 1.7745490 1.8097316 1.8097316 1.8661836 1.8661836 1.9572207 1.9572207 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09091 0.22222 3369 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141397 -6.5141397 -6.5141243 -6.5141243 -6.5119867 -6.5119867 -6.5116719 -6.5116719 -6.5045774 -6.5045774 -6.5045013 -6.5045013 -5.7619040 -5.7619040 -3.3042138 -3.3042138 -3.2771936 -3.2771936 -3.2564908 -3.2564908 -1.5134936 -1.5134936 -1.5098166 -1.5098166 -1.5066487 -1.5066487 -1.5062341 -1.5062341 -1.5032524 -1.5032524 -1.5027776 -1.5027776 -1.5022961 -1.5022961 -1.5015652 -1.5015652 -1.4990106 -1.4990106 -1.4967951 -1.4967951 -0.1960898 -0.1960898 -0.0439083 -0.0439083 0.2391336 0.2391336 0.4072226 0.4072226 0.4555863 0.4555863 0.4801066 0.4801066 0.4975319 0.4975319 0.5267580 0.5267580 0.5579906 0.5579906 0.6897042 0.6897042 0.7377208 0.7377208 0.8079226 0.8079226 0.8637504 0.8637504 1.0455143 1.0455143 1.0930929 1.0930929 1.1953002 1.1953002 1.2872636 1.2872636 1.4400898 1.4400898 1.5211933 1.5211933 1.5664666 1.5664666 1.6082314 1.6082314 1.6411955 1.6411955 1.7233031 1.7233031 1.7772954 1.7772954 1.8081832 1.8081832 1.9035144 1.9035144 1.9670312 1.9670312 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09091 0.24444 3370 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141466 -6.5141466 -6.5141345 -6.5141345 -6.5119856 -6.5119856 -6.5116709 -6.5116709 -6.5045774 -6.5045774 -6.5044974 -6.5044974 -5.7618992 -5.7618992 -3.3042981 -3.3042981 -3.2771854 -3.2771854 -3.2564837 -3.2564837 -1.5130823 -1.5130823 -1.5100576 -1.5100576 -1.5065579 -1.5065579 -1.5058600 -1.5058600 -1.5033776 -1.5033776 -1.5028371 -1.5028371 -1.5023823 -1.5023823 -1.5013581 -1.5013581 -1.4989727 -1.4989727 -1.4968180 -1.4968180 -0.1860414 -0.1860414 -0.0349433 -0.0349433 0.2484571 0.2484571 0.4015571 0.4015571 0.4382237 0.4382237 0.4747126 0.4747126 0.4974292 0.4974292 0.5231094 0.5231094 0.5582225 0.5582225 0.6875778 0.6875778 0.7183527 0.7183527 0.8069236 0.8069236 0.8627307 0.8627307 1.0523540 1.0523540 1.0815378 1.0815378 1.2004661 1.2004661 1.2587608 1.2587608 1.4200072 1.4200072 1.5026128 1.5026128 1.5594451 1.5594451 1.6184338 1.6184338 1.6472206 1.6472206 1.7171738 1.7171738 1.7796612 1.7796612 1.8344903 1.8344903 1.9350743 1.9350743 1.9864348 1.9864348 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09091 0.26667 3371 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141570 -6.5141570 -6.5141415 -6.5141415 -6.5119854 -6.5119854 -6.5116707 -6.5116707 -6.5045777 -6.5045777 -6.5044959 -6.5044959 -5.7618944 -5.7618944 -3.3043827 -3.3043827 -3.2771776 -3.2771776 -3.2564768 -3.2564768 -1.5127075 -1.5127075 -1.5103012 -1.5103012 -1.5066850 -1.5066850 -1.5052234 -1.5052234 -1.5035683 -1.5035683 -1.5029600 -1.5029600 -1.5023841 -1.5023841 -1.5011434 -1.5011434 -1.4989303 -1.4989303 -1.4968432 -1.4968432 -0.1752010 -0.1752010 -0.0254213 -0.0254213 0.2580515 0.2580515 0.3931754 0.3931754 0.4206421 0.4206421 0.4682503 0.4682503 0.4978818 0.4978818 0.5188019 0.5188019 0.5582223 0.5582223 0.6853530 0.6853530 0.7052108 0.7052108 0.8042562 0.8042562 0.8631954 0.8631954 1.0584369 1.0584369 1.0743458 1.0743458 1.1997712 1.1997712 1.2389019 1.2389019 1.3959317 1.3959317 1.4778950 1.4778950 1.5369416 1.5369416 1.6296733 1.6296733 1.6681847 1.6681847 1.7077531 1.7077531 1.7842649 1.7842649 1.8744867 1.8744867 1.9534360 1.9534360 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3294.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09091 0.28889 3372 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141670 -6.5141670 -6.5141475 -6.5141475 -6.5119819 -6.5119819 -6.5116672 -6.5116672 -6.5045758 -6.5045758 -6.5044908 -6.5044908 -5.7618896 -5.7618896 -3.3044659 -3.3044659 -3.2771697 -3.2771697 -3.2564693 -3.2564693 -1.5123444 -1.5123444 -1.5104646 -1.5104646 -1.5068078 -1.5068078 -1.5046255 -1.5046255 -1.5036875 -1.5036875 -1.5030879 -1.5030879 -1.5023245 -1.5023245 -1.5008723 -1.5008723 -1.4988747 -1.4988747 -1.4968263 -1.4968263 -0.1636427 -0.1636427 -0.0154868 -0.0154868 0.2674157 0.2674157 0.3805807 0.3805807 0.4057908 0.4057908 0.4608669 0.4608669 0.4985021 0.4985021 0.5139580 0.5139580 0.5578117 0.5578117 0.6791328 0.6791328 0.7016175 0.7016175 0.7998737 0.7998737 0.8654902 0.8654902 1.0608747 1.0608747 1.0739817 1.0739817 1.1845847 1.1845847 1.2366098 1.2366098 1.3710302 1.3710302 1.4520614 1.4520614 1.5106720 1.5106720 1.6332351 1.6332351 1.6642623 1.6642623 1.7335584 1.7335584 1.7914096 1.7914096 1.9174293 1.9174293 1.9653489 1.9653489 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4984.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3322.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09091 0.31111 3373 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141853 -6.5141853 -6.5141566 -6.5141566 -6.5119812 -6.5119812 -6.5116691 -6.5116691 -6.5045778 -6.5045778 -6.5044879 -6.5044879 -5.7618851 -5.7618851 -3.3045472 -3.3045472 -3.2771623 -3.2771623 -3.2564628 -3.2564628 -1.5120505 -1.5120505 -1.5106739 -1.5106739 -1.5070354 -1.5070354 -1.5042058 -1.5042058 -1.5037651 -1.5037651 -1.5032643 -1.5032643 -1.5022885 -1.5022885 -1.5006453 -1.5006453 -1.4988309 -1.4988309 -1.4968491 -1.4968491 -0.1514657 -0.1514657 -0.0053381 -0.0053381 0.2755176 0.2755176 0.3655145 0.3655145 0.3934597 0.3934597 0.4529823 0.4529823 0.4989083 0.4989083 0.5089379 0.5089379 0.5568914 0.5568914 0.6719475 0.6719475 0.7033412 0.7033412 0.7948262 0.7948262 0.8693415 0.8693415 1.0602004 1.0602004 1.0784744 1.0784744 1.1640880 1.1640880 1.2436079 1.2436079 1.3467108 1.3467108 1.4264963 1.4264963 1.4838156 1.4838156 1.6234214 1.6234214 1.6585003 1.6585003 1.7675621 1.7675621 1.8076184 1.8076184 1.9542253 1.9542253 1.9798980 1.9798980 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3517.949 Mflops Seclr4(Backtransform (CPU)) : 0.010 1102.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09091 0.33333 3374 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141955 -6.5141955 -6.5141676 -6.5141676 -6.5119780 -6.5119780 -6.5116648 -6.5116648 -6.5045769 -6.5045769 -6.5044825 -6.5044825 -5.7618807 -5.7618807 -3.3046239 -3.3046239 -3.2771541 -3.2771541 -3.2564560 -3.2564560 -1.5117315 -1.5117315 -1.5108267 -1.5108267 -1.5071738 -1.5071738 -1.5041441 -1.5041441 -1.5036937 -1.5036937 -1.5032608 -1.5032608 -1.5022219 -1.5022219 -1.5003682 -1.5003682 -1.4987457 -1.4987457 -1.4968103 -1.4968103 -0.1388045 -0.1388045 0.0047568 0.0047568 0.2802848 0.2802848 0.3530285 0.3530285 0.3810031 0.3810031 0.4453553 0.4453553 0.4983829 0.4983829 0.5045308 0.5045308 0.5554738 0.5554738 0.6667557 0.6667557 0.7057544 0.7057544 0.7908429 0.7908429 0.8741155 0.8741155 1.0593849 1.0593849 1.0818561 1.0818561 1.1477396 1.1477396 1.2525629 1.2525629 1.3239763 1.3239763 1.4019761 1.4019761 1.4576046 1.4576046 1.6016555 1.6016555 1.6635289 1.6635289 1.7825621 1.7825621 1.8450015 1.8450015 1.9714781 1.9714781 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3428.260 Mflops Seclr4(Backtransform (CPU)) : 0.010 1083.681 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09091 0.35556 3375 MATRIX SIZE 694 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142025 -6.5142025 -6.5141670 -6.5141670 -6.5119757 -6.5119757 -6.5116642 -6.5116642 -6.5045765 -6.5045765 -6.5044791 -6.5044791 -5.7618767 -5.7618767 -3.3046935 -3.3046935 -3.2771475 -3.2771475 -3.2564500 -3.2564500 -1.5114554 -1.5114554 -1.5109504 -1.5109504 -1.5073142 -1.5073142 -1.5042022 -1.5042022 -1.5038039 -1.5038039 -1.5027709 -1.5027709 -1.5021737 -1.5021737 -1.5000940 -1.5000940 -1.4987022 -1.4987022 -1.4968131 -1.4968131 -0.1258454 -0.1258454 0.0144391 0.0144391 0.2790056 0.2790056 0.3477146 0.3477146 0.3671127 0.3671127 0.4387049 0.4387049 0.4953475 0.4953475 0.5022428 0.5022428 0.5536398 0.5536398 0.6637054 0.6637054 0.7068726 0.7068726 0.7896985 0.7896985 0.8790095 0.8790095 1.0568196 1.0568196 1.0817565 1.0817565 1.1407593 1.1407593 1.2605094 1.2605094 1.3041564 1.3041564 1.3790984 1.3790984 1.4329409 1.4329409 1.5772310 1.5772310 1.6718279 1.6718279 1.7875931 1.7875931 1.8910634 1.8910634 1.9798141 1.9798141 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4692.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09091 0.37778 3376 MATRIX SIZE 690 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142070 -6.5142070 -6.5141727 -6.5141727 -6.5119740 -6.5119740 -6.5116640 -6.5116640 -6.5045758 -6.5045758 -6.5044759 -6.5044759 -5.7618732 -5.7618732 -3.3047564 -3.3047564 -3.2771417 -3.2771417 -3.2564443 -3.2564443 -1.5112754 -1.5112754 -1.5110200 -1.5110200 -1.5074568 -1.5074568 -1.5042920 -1.5042920 -1.5038867 -1.5038867 -1.5023668 -1.5023668 -1.5020850 -1.5020850 -1.4998287 -1.4998287 -1.4986555 -1.4986555 -1.4968156 -1.4968156 -0.1128518 -0.1128518 0.0232527 0.0232527 0.2719741 0.2719741 0.3472398 0.3472398 0.3549078 0.3549078 0.4333693 0.4333693 0.4902983 0.4902983 0.5013953 0.5013953 0.5515466 0.5515466 0.6622645 0.6622645 0.7059602 0.7059602 0.7924768 0.7924768 0.8831485 0.8831485 1.0489297 1.0489297 1.0817351 1.0817351 1.1432600 1.1432600 1.2632057 1.2632057 1.2903904 1.2903904 1.3585689 1.3585689 1.4109712 1.4109712 1.5527490 1.5527490 1.6812303 1.6812303 1.7892335 1.7892335 1.9362837 1.9362837 1.9866825 1.9866825 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11045.796 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 1077.444 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09091 0.40000 3377 MATRIX SIZE 692 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142156 -6.5142156 -6.5141838 -6.5141838 -6.5119740 -6.5119740 -6.5116650 -6.5116650 -6.5045764 -6.5045764 -6.5044758 -6.5044758 -5.7618702 -5.7618702 -3.3048117 -3.3048117 -3.2771369 -3.2771369 -3.2564400 -3.2564400 -1.5113334 -1.5113334 -1.5109464 -1.5109464 -1.5075787 -1.5075787 -1.5043697 -1.5043697 -1.5040944 -1.5040944 -1.5022262 -1.5022262 -1.5018590 -1.5018590 -1.4996271 -1.4996271 -1.4986229 -1.4986229 -1.4968500 -1.4968500 -0.1001939 -0.1001939 0.0306729 0.0306729 0.2631786 0.2631786 0.3328421 0.3328421 0.3606096 0.3606096 0.4293321 0.4293321 0.4843201 0.4843201 0.5006869 0.5006869 0.5494203 0.5494203 0.6618716 0.6618716 0.7033693 0.7033693 0.7991245 0.7991245 0.8855169 0.8855169 1.0370371 1.0370371 1.0845438 1.0845438 1.1509845 1.1509845 1.2565770 1.2565770 1.2851665 1.2851665 1.3410086 1.3410086 1.3938252 1.3938252 1.5289097 1.5289097 1.6911394 1.6911394 1.7885095 1.7885095 1.9686462 1.9686462 1.9968392 1.9968392 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09091 0.42222 3378 MATRIX SIZE 694 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142246 -6.5142246 -6.5141904 -6.5141904 -6.5119737 -6.5119737 -6.5116664 -6.5116664 -6.5045782 -6.5045782 -6.5044760 -6.5044760 -5.7618677 -5.7618677 -3.3048579 -3.3048579 -3.2771329 -3.2771329 -3.2564370 -3.2564370 -1.5114274 -1.5114274 -1.5108263 -1.5108263 -1.5077046 -1.5077046 -1.5044911 -1.5044911 -1.5042308 -1.5042308 -1.5021824 -1.5021824 -1.5015936 -1.5015936 -1.4994549 -1.4994549 -1.4986255 -1.4986255 -1.4968563 -1.4968563 -0.0883965 -0.0883965 0.0362254 0.0362254 0.2561682 0.2561682 0.3157449 0.3157449 0.3708696 0.3708696 0.4264225 0.4264225 0.4776053 0.4776053 0.4999128 0.4999128 0.5474959 0.5474959 0.6620662 0.6620662 0.7000672 0.7000672 0.8087980 0.8087980 0.8850803 0.8850803 1.0254422 1.0254422 1.0887522 1.0887522 1.1605368 1.1605368 1.2473828 1.2473828 1.2805585 1.2805585 1.3258587 1.3258587 1.3847399 1.3847399 1.5062753 1.5062753 1.7010678 1.7010678 1.7858243 1.7858243 1.9768100 1.9768100 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.010 1053.501 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09091 0.44444 3379 MATRIX SIZE 692 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142277 -6.5142277 -6.5141940 -6.5141940 -6.5119718 -6.5119718 -6.5116651 -6.5116651 -6.5045778 -6.5045778 -6.5044752 -6.5044752 -5.7618657 -5.7618657 -3.3048927 -3.3048927 -3.2771298 -3.2771298 -3.2564343 -3.2564343 -1.5114946 -1.5114946 -1.5107113 -1.5107113 -1.5077476 -1.5077476 -1.5045283 -1.5045283 -1.5043382 -1.5043382 -1.5021621 -1.5021621 -1.5013576 -1.5013576 -1.4992838 -1.4992838 -1.4986113 -1.4986113 -1.4968421 -1.4968421 -0.0781846 -0.0781846 0.0396990 0.0396990 0.2529150 0.2529150 0.2990557 0.2990557 0.3815441 0.3815441 0.4244850 0.4244850 0.4704274 0.4704274 0.4991557 0.4991557 0.5459669 0.5459669 0.6625068 0.6625068 0.6969563 0.6969563 0.8204419 0.8204419 0.8811203 0.8811203 1.0165830 1.0165830 1.0928922 1.0928922 1.1697557 1.1697557 1.2414084 1.2414084 1.2729554 1.2729554 1.3113643 1.3113643 1.3850670 1.3850670 1.4854356 1.4854356 1.7104757 1.7104757 1.7818655 1.7818655 1.9773036 1.9773036 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.010 1053.501 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09091 0.46667 3380 MATRIX SIZE 692 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142315 -6.5142315 -6.5141961 -6.5141961 -6.5119698 -6.5119698 -6.5116660 -6.5116660 -6.5045782 -6.5045782 -6.5044737 -6.5044737 -5.7618644 -5.7618644 -3.3049162 -3.3049162 -3.2771274 -3.2771274 -3.2564323 -3.2564323 -1.5115378 -1.5115378 -1.5106421 -1.5106421 -1.5078129 -1.5078129 -1.5045676 -1.5045676 -1.5044133 -1.5044133 -1.5021112 -1.5021112 -1.5011952 -1.5011952 -1.4991868 -1.4991868 -1.4986240 -1.4986240 -1.4968464 -1.4968464 -0.0704874 -0.0704874 0.0413567 0.0413567 0.2542059 0.2542059 0.2837903 0.2837903 0.3907871 0.3907871 0.4234142 0.4234142 0.4636575 0.4636575 0.4985651 0.4985651 0.5449270 0.5449270 0.6629370 0.6629370 0.6946208 0.6946208 0.8329042 0.8329042 0.8738157 0.8738157 1.0111071 1.0111071 1.0960285 1.0960285 1.1768836 1.1768836 1.2400233 1.2400233 1.2651072 1.2651072 1.2979772 1.2979772 1.3915258 1.3915258 1.4676153 1.4676153 1.7183103 1.7183103 1.7775260 1.7775260 1.9767552 1.9767552 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09091 0.48889 3381 MATRIX SIZE 690 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142328 -6.5142328 -6.5141966 -6.5141966 -6.5119678 -6.5119678 -6.5116650 -6.5116650 -6.5045780 -6.5045780 -6.5044723 -6.5044723 -5.7618637 -5.7618637 -3.3049281 -3.3049281 -3.2771261 -3.2771261 -3.2564313 -3.2564313 -1.5115537 -1.5115537 -1.5106020 -1.5106020 -1.5078310 -1.5078310 -1.5045786 -1.5045786 -1.5044528 -1.5044528 -1.5020629 -1.5020629 -1.5011109 -1.5011109 -1.4991367 -1.4991367 -1.4985989 -1.4985989 -1.4968486 -1.4968486 -0.0662945 -0.0662945 0.0418780 0.0418780 0.2597012 0.2597012 0.2711530 0.2711530 0.3964253 0.3964253 0.4230525 0.4230525 0.4591678 0.4591678 0.4982438 0.4982438 0.5444091 0.5444091 0.6631939 0.6631939 0.6933857 0.6933857 0.8439065 0.8439065 0.8653054 0.8653054 1.0086333 1.0086333 1.0976762 1.0976762 1.1806968 1.1806968 1.2414181 1.2414181 1.2601886 1.2601886 1.2890647 1.2890647 1.3982083 1.3982083 1.4559431 1.4559431 1.7230632 1.7230632 1.7744879 1.7744879 1.9764354 1.9764354 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3317.760 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13636 0.00000 3382 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140900 -6.5140900 -6.5140682 -6.5140682 -6.5119954 -6.5119954 -6.5116830 -6.5116830 -6.5045890 -6.5045890 -6.5045177 -6.5045177 -5.7619325 -5.7619325 -3.3037144 -3.3037144 -3.2772428 -3.2772428 -3.2565349 -3.2565349 -1.5162359 -1.5162359 -1.5102401 -1.5102401 -1.5083934 -1.5083934 -1.5054068 -1.5054068 -1.5037266 -1.5037266 -1.5023682 -1.5023682 -1.5019835 -1.5019835 -1.5012133 -1.5012133 -1.4992971 -1.4992971 -1.4967533 -1.4967533 -0.2432855 -0.2432855 -0.0956276 -0.0956276 0.2006076 0.2006076 0.4227707 0.4227707 0.4979636 0.4979636 0.5014242 0.5014242 0.5092644 0.5092644 0.5192865 0.5192865 0.5553070 0.5553070 0.7636630 0.7636630 0.8644952 0.8644952 0.8693743 0.8693743 0.9879578 0.9879578 0.9987939 0.9987939 1.1479813 1.1479813 1.1830679 1.1830679 1.3275323 1.3275323 1.4189729 1.4189729 1.4703029 1.4703029 1.5251129 1.5251129 1.6554020 1.6554020 1.6631637 1.6631637 1.7565587 1.7565587 1.8409824 1.8409824 1.8711662 1.8711662 1.9104202 1.9104202 1.9414312 1.9414312 1.9460752 1.9460752 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4147.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3317.760 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13636 0.02222 3383 MATRIX SIZE 720 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140892 -6.5140892 -6.5140666 -6.5140666 -6.5119959 -6.5119959 -6.5116830 -6.5116830 -6.5045891 -6.5045891 -6.5045183 -6.5045183 -5.7619321 -5.7619321 -3.3037197 -3.3037197 -3.2772422 -3.2772422 -3.2565345 -3.2565345 -1.5161758 -1.5161758 -1.5101861 -1.5101861 -1.5084144 -1.5084144 -1.5054210 -1.5054210 -1.5037154 -1.5037154 -1.5023619 -1.5023619 -1.5019650 -1.5019650 -1.5012472 -1.5012472 -1.4992966 -1.4992966 -1.4967775 -1.4967775 -0.2427834 -0.2427834 -0.0951536 -0.0951536 0.2011084 0.2011084 0.4227017 0.4227017 0.4964500 0.4964500 0.5026547 0.5026547 0.5085960 0.5085960 0.5201699 0.5201699 0.5554313 0.5554313 0.7636966 0.7636966 0.8598923 0.8598923 0.8684718 0.8684718 0.9819031 0.9819031 0.9997069 0.9997069 1.1513772 1.1513772 1.1874623 1.1874623 1.3274347 1.3274347 1.4077974 1.4077974 1.4872959 1.4872959 1.5254842 1.5254842 1.6282638 1.6282638 1.6856301 1.6856301 1.7571138 1.7571138 1.8237318 1.8237318 1.8789116 1.8789116 1.9056053 1.9056053 1.9338917 1.9338917 1.9645522 1.9645522 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6325.057 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6325.057 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3373.364 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13636 0.04444 3384 MATRIX SIZE 724 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140923 -6.5140923 -6.5140768 -6.5140768 -6.5119969 -6.5119969 -6.5116830 -6.5116830 -6.5045889 -6.5045889 -6.5045189 -6.5045189 -5.7619312 -5.7619312 -3.3037381 -3.3037381 -3.2772406 -3.2772406 -3.2565331 -3.2565331 -1.5161015 -1.5161015 -1.5101362 -1.5101362 -1.5085185 -1.5085185 -1.5054709 -1.5054709 -1.5036900 -1.5036900 -1.5023553 -1.5023553 -1.5020231 -1.5020231 -1.5013133 -1.5013133 -1.4992894 -1.4992894 -1.4967846 -1.4967846 -0.2412781 -0.2412781 -0.0937330 -0.0937330 0.2026081 0.2026081 0.4224769 0.4224769 0.4938635 0.4938635 0.5043471 0.5043471 0.5070759 0.5070759 0.5223191 0.5223191 0.5557594 0.5557594 0.7636877 0.7636877 0.8453687 0.8453687 0.8681378 0.8681378 0.9657444 0.9657444 1.0017898 1.0017898 1.1575222 1.1575222 1.2025733 1.2025733 1.3206899 1.3206899 1.3996516 1.3996516 1.5160331 1.5160331 1.5270805 1.5270805 1.5981586 1.5981586 1.7003171 1.7003171 1.7587618 1.7587618 1.7996599 1.7996599 1.8652596 1.8652596 1.9078739 1.9078739 1.9415035 1.9415035 1.9800306 1.9800306 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4147.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3554.743 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13636 0.06667 3385 MATRIX SIZE 720 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140905 -6.5140905 -6.5140785 -6.5140785 -6.5119920 -6.5119920 -6.5116825 -6.5116825 -6.5045865 -6.5045865 -6.5045175 -6.5045175 -5.7619295 -5.7619295 -3.3037665 -3.3037665 -3.2772375 -3.2772375 -3.2565304 -3.2565304 -1.5159266 -1.5159266 -1.5098948 -1.5098948 -1.5085285 -1.5085285 -1.5055161 -1.5055161 -1.5036303 -1.5036303 -1.5023269 -1.5023269 -1.5020500 -1.5020500 -1.5013446 -1.5013446 -1.4992641 -1.4992641 -1.4967545 -1.4967545 -0.2387726 -0.2387726 -0.0913695 -0.0913695 0.2050988 0.2050988 0.4220516 0.4220516 0.4911994 0.4911994 0.5042407 0.5042407 0.5066070 0.5066070 0.5250119 0.5250119 0.5561930 0.5561930 0.7631733 0.7631733 0.8250118 0.8250118 0.8680320 0.8680320 0.9429071 0.9429071 1.0044782 1.0044782 1.1618638 1.1618638 1.2284201 1.2284201 1.3017564 1.3017564 1.4092729 1.4092729 1.5263255 1.5263255 1.5357649 1.5357649 1.5831248 1.5831248 1.6981498 1.6981498 1.7581261 1.7581261 1.7826113 1.7826113 1.8447257 1.8447257 1.9102259 1.9102259 1.9501700 1.9501700 1.9916837 1.9916837 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3290.189 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13636 0.08889 3386 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140922 -6.5140922 -6.5140838 -6.5140838 -6.5119936 -6.5119936 -6.5116803 -6.5116803 -6.5045866 -6.5045866 -6.5045162 -6.5045162 -5.7619272 -5.7619272 -3.3038056 -3.3038056 -3.2772331 -3.2772331 -3.2565268 -3.2565268 -1.5156844 -1.5156844 -1.5096159 -1.5096159 -1.5086505 -1.5086505 -1.5055495 -1.5055495 -1.5035592 -1.5035592 -1.5023334 -1.5023334 -1.5020709 -1.5020709 -1.5014521 -1.5014521 -1.4992388 -1.4992388 -1.4967722 -1.4967722 -0.2352721 -0.2352721 -0.0880720 -0.0880720 0.2085647 0.2085647 0.4213550 0.4213550 0.4886942 0.4886942 0.5019984 0.5019984 0.5074999 0.5074999 0.5277583 0.5277583 0.5565524 0.5565524 0.7606498 0.7606498 0.8038629 0.8038629 0.8674244 0.8674244 0.9166298 0.9166298 1.0075588 1.0075588 1.1640564 1.1640564 1.2561654 1.2561654 1.2829978 1.2829978 1.4263359 1.4263359 1.5177081 1.5177081 1.5326674 1.5326674 1.6014554 1.6014554 1.6830691 1.6830691 1.7503721 1.7503721 1.7716332 1.7716332 1.8296307 1.8296307 1.9120795 1.9120795 1.9571559 1.9571559 1.9917526 1.9917526 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3290.189 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.13636 0.11111 3387 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140947 -6.5140947 -6.5140929 -6.5140929 -6.5119936 -6.5119936 -6.5116794 -6.5116794 -6.5045858 -6.5045858 -6.5045152 -6.5045152 -5.7619244 -5.7619244 -3.3038557 -3.3038557 -3.2772284 -3.2772284 -3.2565226 -3.2565226 -1.5153722 -1.5153722 -1.5093461 -1.5093461 -1.5087632 -1.5087632 -1.5056228 -1.5056228 -1.5034736 -1.5034736 -1.5023439 -1.5023439 -1.5021152 -1.5021152 -1.5015761 -1.5015761 -1.4992122 -1.4992122 -1.4967822 -1.4967822 -0.2307844 -0.2307844 -0.0838501 -0.0838501 0.2129846 0.2129846 0.4203001 0.4203001 0.4864209 0.4864209 0.4992680 0.4992680 0.5079386 0.5079386 0.5301837 0.5301837 0.5566169 0.5566169 0.7521230 0.7521230 0.7884780 0.7884780 0.8640111 0.8640111 0.8912234 0.8912234 1.0110126 1.0110126 1.1636010 1.1636010 1.2469483 1.2469483 1.3067727 1.3067727 1.4324221 1.4324221 1.5053342 1.5053342 1.5388756 1.5388756 1.6186640 1.6186640 1.6673641 1.6673641 1.7378028 1.7378028 1.7639754 1.7639754 1.8195430 1.8195430 1.9124576 1.9124576 1.9618394 1.9618394 1.9913684 1.9913684 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.13636 0.13333 3388 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140999 -6.5140999 -6.5140972 -6.5140972 -6.5119923 -6.5119923 -6.5116768 -6.5116768 -6.5045830 -6.5045830 -6.5045133 -6.5045133 -5.7619210 -5.7619210 -3.3039139 -3.3039139 -3.2772227 -3.2772227 -3.2565168 -3.2565168 -1.5150414 -1.5150414 -1.5091398 -1.5091398 -1.5086756 -1.5086756 -1.5057145 -1.5057145 -1.5033809 -1.5033809 -1.5023989 -1.5023989 -1.5020882 -1.5020882 -1.5016662 -1.5016662 -1.4991656 -1.4991656 -1.4967838 -1.4967838 -0.2253202 -0.2253202 -0.0787199 -0.0787199 0.2183268 0.2183268 0.4188010 0.4188010 0.4842799 0.4842799 0.4961727 0.4961727 0.5075044 0.5075044 0.5319050 0.5319050 0.5562340 0.5562340 0.7360838 0.7360838 0.7821218 0.7821218 0.8485069 0.8485069 0.8776247 0.8776247 1.0148688 1.0148688 1.1582889 1.1582889 1.2301966 1.2301966 1.3456355 1.3456355 1.4156105 1.4156105 1.5067638 1.5067638 1.5532757 1.5532757 1.6144173 1.6144173 1.6591677 1.6591677 1.7234376 1.7234376 1.7685424 1.7685424 1.8133062 1.8133062 1.9057477 1.9057477 1.9564886 1.9564886 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4473.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.13636 0.15556 3389 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141086 -6.5141086 -6.5141034 -6.5141034 -6.5119904 -6.5119904 -6.5116724 -6.5116724 -6.5045801 -6.5045801 -6.5045076 -6.5045076 -5.7619172 -5.7619172 -3.3039803 -3.3039803 -3.2772152 -3.2772152 -3.2565105 -3.2565105 -1.5146629 -1.5146629 -1.5092172 -1.5092172 -1.5082638 -1.5082638 -1.5058245 -1.5058245 -1.5032892 -1.5032892 -1.5024775 -1.5024775 -1.5020235 -1.5020235 -1.5017791 -1.5017791 -1.4991324 -1.4991324 -1.4967481 -1.4967481 -0.2188939 -0.2188939 -0.0727035 -0.0727035 0.2245466 0.2245466 0.4167697 0.4167697 0.4818102 0.4818102 0.4926673 0.4926673 0.5058376 0.5058376 0.5325066 0.5325066 0.5555036 0.5555036 0.7187336 0.7187336 0.7791379 0.7791379 0.8242772 0.8242772 0.8745468 0.8745468 1.0191432 1.0191432 1.1461908 1.1461908 1.2216823 1.2216823 1.3742505 1.3742505 1.3978745 1.3978745 1.5080247 1.5080247 1.5691682 1.5691682 1.6045628 1.6045628 1.6493738 1.6493738 1.7070300 1.7070300 1.7901168 1.7901168 1.8125758 1.8125758 1.8892620 1.8892620 1.9537572 1.9537572 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3351.389 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13636 0.17778 3390 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141154 -6.5141154 -6.5141081 -6.5141081 -6.5119871 -6.5119871 -6.5116713 -6.5116713 -6.5045776 -6.5045776 -6.5045045 -6.5045045 -5.7619130 -5.7619130 -3.3040530 -3.3040530 -3.2772083 -3.2772083 -3.2565040 -3.2565040 -1.5142628 -1.5142628 -1.5093643 -1.5093643 -1.5077376 -1.5077376 -1.5059538 -1.5059538 -1.5032138 -1.5032138 -1.5025735 -1.5025735 -1.5019998 -1.5019998 -1.5017940 -1.5017940 -1.4990924 -1.4990924 -1.4967316 -1.4967316 -0.2115248 -0.2115248 -0.0658297 -0.0658297 0.2315829 0.2315829 0.4141182 0.4141182 0.4777105 0.4777105 0.4888742 0.4888742 0.5028753 0.5028753 0.5317244 0.5317244 0.5548558 0.5548558 0.7044470 0.7044470 0.7721167 0.7721167 0.8049634 0.8049634 0.8732678 0.8732678 1.0238069 1.0238069 1.1294543 1.1294543 1.2207585 1.2207585 1.3503542 1.3503542 1.4229281 1.4229281 1.5085124 1.5085124 1.5667774 1.5667774 1.6011272 1.6011272 1.6467711 1.6467711 1.6952234 1.6952234 1.8044204 1.8044204 1.8315323 1.8315323 1.8686625 1.8686625 1.9560488 1.9560488 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13636 0.20000 3391 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141257 -6.5141257 -6.5141161 -6.5141161 -6.5119870 -6.5119870 -6.5116712 -6.5116712 -6.5045769 -6.5045769 -6.5045041 -6.5045041 -5.7619086 -5.7619086 -3.3041316 -3.3041316 -3.2772010 -3.2772010 -3.2564975 -3.2564975 -1.5138771 -1.5138771 -1.5095568 -1.5095568 -1.5071847 -1.5071847 -1.5061137 -1.5061137 -1.5031991 -1.5031991 -1.5026893 -1.5026893 -1.5021592 -1.5021592 -1.5016877 -1.5016877 -1.4990508 -1.4990508 -1.4967777 -1.4967777 -0.2032377 -0.2032377 -0.0581386 -0.0581386 0.2393457 0.2393457 0.4107230 0.4107230 0.4697394 0.4697394 0.4849890 0.4849890 0.4995799 0.4995799 0.5297066 0.5297066 0.5546784 0.5546784 0.6945726 0.6945726 0.7553196 0.7553196 0.7977409 0.7977409 0.8720055 0.8720055 1.0287713 1.0287713 1.1120682 1.1120682 1.2240119 1.2240119 1.3189874 1.3189874 1.4340097 1.4340097 1.5208319 1.5208319 1.5530811 1.5530811 1.5922726 1.5922726 1.6425963 1.6425963 1.7076787 1.7076787 1.8071734 1.8071734 1.8379101 1.8379101 1.8772033 1.8772033 1.9619491 1.9619491 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4473.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.13636 0.22222 3392 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141411 -6.5141411 -6.5141246 -6.5141246 -6.5119869 -6.5119869 -6.5116688 -6.5116688 -6.5045760 -6.5045760 -6.5045028 -6.5045028 -5.7619039 -5.7619039 -3.3042140 -3.3042140 -3.2771926 -3.2771926 -3.2564910 -3.2564910 -1.5134618 -1.5134618 -1.5098055 -1.5098055 -1.5066761 -1.5066761 -1.5062257 -1.5062257 -1.5032853 -1.5032853 -1.5028097 -1.5028097 -1.5023193 -1.5023193 -1.5015328 -1.5015328 -1.4990063 -1.4990063 -1.4967807 -1.4967807 -0.1940651 -0.1940651 -0.0496831 -0.0496831 0.2477009 0.2477009 0.4063820 0.4063820 0.4567737 0.4567737 0.4806263 0.4806263 0.4974145 0.4974145 0.5268009 0.5268009 0.5549274 0.5549274 0.6887381 0.6887381 0.7354187 0.7354187 0.7967273 0.7967273 0.8704615 0.8704615 1.0338711 1.0338711 1.0967479 1.0967479 1.2285815 1.2285815 1.2887186 1.2887186 1.4225454 1.4225454 1.5283376 1.5283376 1.5456147 1.5456147 1.5890784 1.5890784 1.6343131 1.6343131 1.7341447 1.7341447 1.8076820 1.8076820 1.8252638 1.8252638 1.9132966 1.9132966 1.9727149 1.9727149 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1191.318 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.13636 0.24444 3393 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141516 -6.5141516 -6.5141370 -6.5141370 -6.5119874 -6.5119874 -6.5116686 -6.5116686 -6.5045758 -6.5045758 -6.5045017 -6.5045017 -5.7618992 -5.7618992 -3.3042986 -3.3042986 -3.2771850 -3.2771850 -3.2564844 -3.2564844 -1.5130588 -1.5130588 -1.5100649 -1.5100649 -1.5066068 -1.5066068 -1.5058915 -1.5058915 -1.5034365 -1.5034365 -1.5028818 -1.5028818 -1.5024300 -1.5024300 -1.5013438 -1.5013438 -1.4989694 -1.4989694 -1.4967954 -1.4967954 -0.1840497 -0.1840497 -0.0405360 -0.0405360 0.2564327 0.2564327 0.4007023 0.4007023 0.4401676 0.4401676 0.4752906 0.4752906 0.4966729 0.4966729 0.5230951 0.5230951 0.5553415 0.5553415 0.6852497 0.6852497 0.7186484 0.7186484 0.7967736 0.7967736 0.8688343 0.8688343 1.0387954 1.0387954 1.0850043 1.0850043 1.2293672 1.2293672 1.2645773 1.2645773 1.4016327 1.4016327 1.5046613 1.5046613 1.5445184 1.5445184 1.5956888 1.5956888 1.6463145 1.6463145 1.7433961 1.7433961 1.8081366 1.8081366 1.8351039 1.8351039 1.9419446 1.9419446 1.9940040 1.9940040 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3351.389 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13636 0.26667 3394 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141576 -6.5141576 -6.5141405 -6.5141405 -6.5119851 -6.5119851 -6.5116667 -6.5116667 -6.5045746 -6.5045746 -6.5044968 -6.5044968 -5.7618944 -5.7618944 -3.3043827 -3.3043827 -3.2771767 -3.2771767 -3.2564766 -3.2564766 -1.5126660 -1.5126660 -1.5102704 -1.5102704 -1.5066991 -1.5066991 -1.5052214 -1.5052214 -1.5035764 -1.5035764 -1.5029263 -1.5029263 -1.5024037 -1.5024037 -1.5011068 -1.5011068 -1.4989149 -1.4989149 -1.4968141 -1.4968141 -0.1732478 -0.1732478 -0.0307947 -0.0307947 0.2651701 0.2651701 0.3929565 0.3929565 0.4224643 0.4224643 0.4689083 0.4689083 0.4968154 0.4968154 0.5186128 0.5186128 0.5556837 0.5556837 0.6812180 0.6812180 0.7085823 0.7085823 0.7961299 0.7961299 0.8677065 0.8677065 1.0431111 1.0431111 1.0776115 1.0776115 1.2143595 1.2143595 1.2584789 1.2584789 1.3780419 1.3780419 1.4783907 1.4783907 1.5265334 1.5265334 1.6014295 1.6014295 1.6804153 1.6804153 1.7304946 1.7304946 1.8121864 1.8121864 1.8676813 1.8676813 1.9581256 1.9581256 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3266.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13636 0.28889 3395 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141654 -6.5141654 -6.5141448 -6.5141448 -6.5119830 -6.5119830 -6.5116645 -6.5116645 -6.5045722 -6.5045722 -6.5044931 -6.5044931 -5.7618896 -5.7618896 -3.3044655 -3.3044655 -3.2771688 -3.2771688 -3.2564690 -3.2564690 -1.5123159 -1.5123159 -1.5104358 -1.5104358 -1.5068204 -1.5068204 -1.5046238 -1.5046238 -1.5036852 -1.5036852 -1.5030505 -1.5030505 -1.5023526 -1.5023526 -1.5008605 -1.5008605 -1.4988395 -1.4988395 -1.4968258 -1.4968258 -0.1617351 -0.1617351 -0.0205944 -0.0205944 0.2732218 0.2732218 0.3823900 0.3823900 0.4061695 0.4061695 0.4616291 0.4616291 0.4972618 0.4972618 0.5135982 0.5135982 0.5557873 0.5557873 0.6751638 0.6751638 0.7061353 0.7061353 0.7941679 0.7941679 0.8677610 0.8677610 1.0465433 1.0465433 1.0743838 1.0743838 1.1903670 1.1903670 1.2635911 1.2635911 1.3544782 1.3544782 1.4521985 1.4521985 1.5027776 1.5027776 1.6072143 1.6072143 1.6947682 1.6947682 1.7376824 1.7376824 1.8156871 1.8156871 1.9087699 1.9087699 1.9689727 1.9689727 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13636 0.31111 3396 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141862 -6.5141862 -6.5141624 -6.5141624 -6.5119836 -6.5119836 -6.5116669 -6.5116669 -6.5045762 -6.5045762 -6.5044916 -6.5044916 -5.7618851 -5.7618851 -3.3045477 -3.3045477 -3.2771615 -3.2771615 -3.2564628 -3.2564628 -1.5120410 -1.5120410 -1.5106707 -1.5106707 -1.5070536 -1.5070536 -1.5042689 -1.5042689 -1.5037689 -1.5037689 -1.5033339 -1.5033339 -1.5023456 -1.5023456 -1.5006370 -1.5006370 -1.4988101 -1.4988101 -1.4968570 -1.4968570 -0.1496123 -0.1496123 -0.0101214 -0.0101214 0.2792636 0.2792636 0.3702914 0.3702914 0.3919012 0.3919012 0.4539065 0.4539065 0.4974962 0.4974962 0.5085833 0.5085833 0.5555449 0.5555449 0.6693021 0.6693021 0.7078172 0.7078172 0.7912220 0.7912220 0.8693780 0.8693780 1.0494801 1.0494801 1.0735478 1.0735478 1.1674169 1.1674169 1.2697536 1.2697536 1.3329249 1.3329249 1.4271127 1.4271127 1.4775342 1.4775342 1.6134904 1.6134904 1.6741294 1.6741294 1.7772448 1.7772448 1.8213622 1.8213622 1.9474335 1.9474335 1.9802495 1.9802495 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3294.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13636 0.33333 3397 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141942 -6.5141942 -6.5141645 -6.5141645 -6.5119800 -6.5119800 -6.5116663 -6.5116663 -6.5045761 -6.5045761 -6.5044877 -6.5044877 -5.7618808 -5.7618808 -3.3046236 -3.3046236 -3.2771544 -3.2771544 -3.2564565 -3.2564565 -1.5117347 -1.5117347 -1.5107954 -1.5107954 -1.5071942 -1.5071942 -1.5041619 -1.5041619 -1.5037156 -1.5037156 -1.5032165 -1.5032165 -1.5022592 -1.5022592 -1.5003729 -1.5003729 -1.4987514 -1.4987514 -1.4968622 -1.4968622 -0.1370157 -0.1370157 0.0003745 0.0003745 0.2811185 0.2811185 0.3610214 0.3610214 0.3779416 0.3779416 0.4464750 0.4464750 0.4966894 0.4966894 0.5045077 0.5045077 0.5549035 0.5549035 0.6652078 0.6652078 0.7103352 0.7103352 0.7885881 0.7885881 0.8723982 0.8723982 1.0526198 1.0526198 1.0718447 1.0718447 1.1494806 1.1494806 1.2721630 1.2721630 1.3163145 1.3163145 1.4041282 1.4041282 1.4527488 1.4527488 1.6176797 1.6176797 1.6531742 1.6531742 1.7999900 1.7999900 1.8459468 1.8459468 1.9710193 1.9710193 1.9975645 1.9975645 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13636 0.35556 3398 MATRIX SIZE 694 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142007 -6.5142007 -6.5141665 -6.5141665 -6.5119766 -6.5119766 -6.5116642 -6.5116642 -6.5045751 -6.5045751 -6.5044821 -6.5044821 -5.7618767 -5.7618767 -3.3046934 -3.3046934 -3.2771478 -3.2771478 -3.2564500 -3.2564500 -1.5114854 -1.5114854 -1.5108947 -1.5108947 -1.5073093 -1.5073093 -1.5041946 -1.5041946 -1.5038079 -1.5038079 -1.5027690 -1.5027690 -1.5021887 -1.5021887 -1.5000990 -1.5000990 -1.4987084 -1.4987084 -1.4968095 -1.4968095 -0.1241349 -0.1241349 0.0105523 0.0105523 0.2770578 0.2770578 0.3575998 0.3575998 0.3636863 0.3636863 0.4399862 0.4399862 0.4937461 0.4937461 0.5024131 0.5024131 0.5538563 0.5538563 0.6629200 0.6629200 0.7116874 0.7116874 0.7880654 0.7880654 0.8761771 0.8761771 1.0553143 1.0553143 1.0667733 1.0667733 1.1396041 1.1396041 1.2662248 1.2662248 1.3077829 1.3077829 1.3844248 1.3844248 1.4299236 1.4299236 1.6093823 1.6093823 1.6454624 1.6454624 1.8013723 1.8013723 1.8891459 1.8891459 1.9815826 1.9815826 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.010 1077.444 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13636 0.37778 3399 MATRIX SIZE 692 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142079 -6.5142079 -6.5141745 -6.5141745 -6.5119744 -6.5119744 -6.5116645 -6.5116645 -6.5045737 -6.5045737 -6.5044788 -6.5044788 -5.7618732 -5.7618732 -3.3047569 -3.3047569 -3.2771420 -3.2771420 -3.2564447 -3.2564447 -1.5113521 -1.5113521 -1.5109485 -1.5109485 -1.5074787 -1.5074787 -1.5043073 -1.5043073 -1.5039591 -1.5039591 -1.5023971 -1.5023971 -1.5020414 -1.5020414 -1.4998360 -1.4998360 -1.4986379 -1.4986379 -1.4968257 -1.4968257 -0.1112353 -0.1112353 0.0199721 0.0199721 0.2685102 0.2685102 0.3451779 0.3451779 0.3637177 0.3637177 0.4347298 0.4347298 0.4891977 0.4891977 0.5015444 0.5015444 0.5524681 0.5524681 0.6620059 0.6620059 0.7109034 0.7109034 0.7910269 0.7910269 0.8798103 0.8798103 1.0500448 1.0500448 1.0653099 1.0653099 1.1379187 1.1379187 1.2544262 1.2544262 1.3027608 1.3027608 1.3687235 1.3687235 1.4116698 1.4116698 1.5885918 1.5885918 1.6514267 1.6514267 1.7967331 1.7967331 1.9324425 1.9324425 1.9901249 1.9901249 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13636 0.40000 3400 MATRIX SIZE 692 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142156 -6.5142156 -6.5141790 -6.5141790 -6.5119738 -6.5119738 -6.5116652 -6.5116652 -6.5045743 -6.5045743 -6.5044769 -6.5044769 -5.7618701 -5.7618701 -3.3048116 -3.3048116 -3.2771371 -3.2771371 -3.2564400 -3.2564400 -1.5113731 -1.5113731 -1.5108809 -1.5108809 -1.5076046 -1.5076046 -1.5044128 -1.5044128 -1.5040574 -1.5040574 -1.5022101 -1.5022101 -1.5018236 -1.5018236 -1.4996232 -1.4996232 -1.4986050 -1.4986050 -1.4968458 -1.4968458 -0.0986893 -0.0986893 0.0281128 0.0281128 0.2590005 0.2590005 0.3278083 0.3278083 0.3719361 0.3719361 0.4306944 0.4306944 0.4838546 0.4838546 0.5008729 0.5008729 0.5508941 0.5508941 0.6619893 0.6619893 0.7082243 0.7082243 0.7976648 0.7976648 0.8822211 0.8822211 1.0375504 1.0375504 1.0693447 1.0693447 1.1413160 1.1413160 1.2426971 1.2426971 1.2946584 1.2946584 1.3544687 1.3544687 1.4027387 1.4027387 1.5653977 1.5653977 1.6611109 1.6611109 1.7892062 1.7892062 1.9644710 1.9644710 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11141.846 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.010 1059.599 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13636 0.42222 3401 MATRIX SIZE 694 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142245 -6.5142245 -6.5141895 -6.5141895 -6.5119734 -6.5119734 -6.5116656 -6.5116656 -6.5045749 -6.5045749 -6.5044773 -6.5044773 -5.7618677 -5.7618677 -3.3048577 -3.3048577 -3.2771329 -3.2771329 -3.2564365 -3.2564365 -1.5114552 -1.5114552 -1.5107820 -1.5107820 -1.5077208 -1.5077208 -1.5044944 -1.5044944 -1.5042469 -1.5042469 -1.5021737 -1.5021737 -1.5015703 -1.5015703 -1.4994503 -1.4994503 -1.4985837 -1.4985837 -1.4968640 -1.4968640 -0.0870212 -0.0870212 0.0344655 0.0344655 0.2514417 0.2514417 0.3101987 0.3101987 0.3821618 0.3821618 0.4277240 0.4277240 0.4778543 0.4778543 0.5001541 0.5001541 0.5493424 0.5493424 0.6624590 0.6624590 0.7046402 0.7046402 0.8072086 0.8072086 0.8822819 0.8822819 1.0255604 1.0255604 1.0735630 1.0735630 1.1468675 1.1468675 1.2337894 1.2337894 1.2838352 1.2838352 1.3381821 1.3381821 1.4050769 1.4050769 1.5424332 1.5424332 1.6718193 1.6718193 1.7799382 1.7799382 1.9783633 1.9783633 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13636 0.44444 3402 MATRIX SIZE 694 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142295 -6.5142295 -6.5141934 -6.5141934 -6.5119730 -6.5119730 -6.5116656 -6.5116656 -6.5045750 -6.5045750 -6.5044761 -6.5044761 -5.7618657 -5.7618657 -3.3048925 -3.3048925 -3.2771297 -3.2771297 -3.2564337 -3.2564337 -1.5115287 -1.5115287 -1.5106895 -1.5106895 -1.5077999 -1.5077999 -1.5045600 -1.5045600 -1.5043400 -1.5043400 -1.5021435 -1.5021435 -1.5013416 -1.5013416 -1.4993066 -1.4993066 -1.4985590 -1.4985590 -1.4968739 -1.4968739 -0.0769489 -0.0769489 0.0387341 0.0387341 0.2476078 0.2476078 0.2933302 0.2933302 0.3926760 0.3926760 0.4256694 0.4256694 0.4713860 0.4713860 0.4994331 0.4994331 0.5480172 0.5480172 0.6631035 0.6631035 0.7011818 0.7011818 0.8185511 0.8185511 0.8791630 0.8791630 1.0165116 1.0165116 1.0766684 1.0766684 1.1528861 1.1528861 1.2280720 1.2280720 1.2740619 1.2740619 1.3210800 1.3210800 1.4146533 1.4146533 1.5206689 1.5206689 1.6825294 1.6825294 1.7700037 1.7700037 1.9841835 1.9841835 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13636 0.46667 3403 MATRIX SIZE 692 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142310 -6.5142310 -6.5141958 -6.5141958 -6.5119697 -6.5119697 -6.5116656 -6.5116656 -6.5045755 -6.5045755 -6.5044758 -6.5044758 -5.7618644 -5.7618644 -3.3049162 -3.3049162 -3.2771274 -3.2771274 -3.2564323 -3.2564323 -1.5115498 -1.5115498 -1.5106046 -1.5106046 -1.5078243 -1.5078243 -1.5046026 -1.5046026 -1.5044155 -1.5044155 -1.5021033 -1.5021033 -1.5011728 -1.5011728 -1.4991783 -1.4991783 -1.4986044 -1.4986044 -1.4968446 -1.4968446 -0.0693797 -0.0693797 0.0410470 0.0410470 0.2482507 0.2482507 0.2781576 0.2781576 0.4018842 0.4018842 0.4244310 0.4244310 0.4651635 0.4651635 0.4988541 0.4988541 0.5470654 0.5470654 0.6636779 0.6636779 0.6985478 0.6985478 0.8303711 0.8303711 0.8730002 0.8730002 1.0109863 1.0109863 1.0783548 1.0783548 1.1582789 1.1582789 1.2243045 1.2243045 1.2688618 1.2688618 1.3056862 1.3056862 1.4271699 1.4271699 1.5012007 1.5012007 1.6920919 1.6920919 1.7608745 1.7608745 1.9872385 1.9872385 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 1053.501 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13636 0.48889 3404 MATRIX SIZE 692 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142327 -6.5142327 -6.5141971 -6.5141971 -6.5119695 -6.5119695 -6.5116657 -6.5116657 -6.5045757 -6.5045757 -6.5044755 -6.5044755 -5.7618637 -5.7618637 -3.3049281 -3.3049281 -3.2771263 -3.2771263 -3.2564313 -3.2564313 -1.5115776 -1.5115776 -1.5105717 -1.5105717 -1.5078526 -1.5078526 -1.5046200 -1.5046200 -1.5044535 -1.5044535 -1.5020957 -1.5020957 -1.5010917 -1.5010917 -1.4991293 -1.4991293 -1.4985969 -1.4985969 -1.4968489 -1.4968489 -0.0652674 -0.0652674 0.0419421 0.0419421 0.2527032 0.2527032 0.2662639 0.2662639 0.4076155 0.4076155 0.4239118 0.4239118 0.4609315 0.4609315 0.4985319 0.4985319 0.5465761 0.5465761 0.6640115 0.6640115 0.6971403 0.6971403 0.8399902 0.8399902 0.8661575 0.8661575 1.0085312 1.0085312 1.0789624 1.0789624 1.1617135 1.1617135 1.2218235 1.2218235 1.2686638 1.2686638 1.2952115 1.2952115 1.4378578 1.4378578 1.4873061 1.4873061 1.6982345 1.6982345 1.7548385 1.7548385 1.9887678 1.9887678 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3290.189 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18182 0.00000 3405 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140876 -6.5140876 -6.5140629 -6.5140629 -6.5119974 -6.5119974 -6.5116775 -6.5116775 -6.5045867 -6.5045867 -6.5045196 -6.5045196 -5.7619323 -5.7619323 -3.3037132 -3.3037132 -3.2772412 -3.2772412 -3.2565344 -3.2565344 -1.5161285 -1.5161285 -1.5102149 -1.5102149 -1.5084113 -1.5084113 -1.5054098 -1.5054098 -1.5036714 -1.5036714 -1.5024131 -1.5024131 -1.5018805 -1.5018805 -1.5012838 -1.5012838 -1.4992279 -1.4992279 -1.4968089 -1.4968089 -0.2403194 -0.2403194 -0.1038075 -0.1038075 0.2139092 0.2139092 0.4223231 0.4223231 0.4966008 0.4966008 0.5009970 0.5009970 0.5107033 0.5107033 0.5163224 0.5163224 0.5522610 0.5522610 0.7499477 0.7499477 0.8623604 0.8623604 0.8725676 0.8725676 0.9817500 0.9817500 1.0012531 1.0012531 1.1573914 1.1573914 1.2037189 1.2037189 1.3241617 1.3241617 1.4295305 1.4295305 1.4828760 1.4828760 1.4947420 1.4947420 1.6547223 1.6547223 1.6632642 1.6632642 1.7791352 1.7791352 1.8233551 1.8233551 1.8629185 1.8629185 1.9074800 1.9074800 1.9234360 1.9234360 1.9448814 1.9448814 1.9991000 1.9991000 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3317.760 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18182 0.02222 3406 MATRIX SIZE 720 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140896 -6.5140896 -6.5140720 -6.5140720 -6.5119975 -6.5119975 -6.5116774 -6.5116774 -6.5045864 -6.5045864 -6.5045191 -6.5045191 -5.7619320 -5.7619320 -3.3037202 -3.3037202 -3.2772407 -3.2772407 -3.2565339 -3.2565339 -1.5161502 -1.5161502 -1.5102205 -1.5102205 -1.5084513 -1.5084513 -1.5054339 -1.5054339 -1.5036674 -1.5036674 -1.5024123 -1.5024123 -1.5019415 -1.5019415 -1.5012862 -1.5012862 -1.4992252 -1.4992252 -1.4967863 -1.4967863 -0.2398190 -0.2398190 -0.1033262 -0.1033262 0.2143958 0.2143958 0.4222560 0.4222560 0.4949868 0.4949868 0.5023551 0.5023551 0.5094994 0.5094994 0.5177514 0.5177514 0.5523627 0.5523627 0.7500341 0.7500341 0.8596605 0.8596605 0.8697302 0.8697302 0.9755178 0.9755178 1.0021634 1.0021634 1.1635925 1.1635925 1.2053708 1.2053708 1.3258962 1.3258962 1.4168773 1.4168773 1.4922944 1.4922944 1.5017485 1.5017485 1.6293144 1.6293144 1.6834222 1.6834222 1.7759638 1.7759638 1.8117021 1.8117021 1.8730888 1.8730888 1.8998088 1.8998088 1.9274527 1.9274527 1.9526693 1.9526693 1.9990458 1.9990458 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5376.672 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3345.485 Mflops Seclr4(Backtransform (CPU)) : 0.010 1251.082 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18182 0.04444 3407 MATRIX SIZE 722 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140925 -6.5140925 -6.5140769 -6.5140769 -6.5119975 -6.5119975 -6.5116774 -6.5116774 -6.5045860 -6.5045860 -6.5045192 -6.5045192 -5.7619311 -5.7619311 -3.3037381 -3.3037381 -3.2772391 -3.2772391 -3.2565324 -3.2565324 -1.5160557 -1.5160557 -1.5101389 -1.5101389 -1.5085185 -1.5085185 -1.5054744 -1.5054744 -1.5036393 -1.5036393 -1.5024038 -1.5024038 -1.5019860 -1.5019860 -1.5013433 -1.5013433 -1.4992168 -1.4992168 -1.4967908 -1.4967908 -0.2383188 -0.2383188 -0.1018836 -0.1018836 0.2158525 0.2158525 0.4220369 0.4220369 0.4921492 0.4921492 0.5044027 0.5044027 0.5073480 0.5073480 0.5205860 0.5205860 0.5526454 0.5526454 0.7502311 0.7502311 0.8468925 0.8468925 0.8675080 0.8675080 0.9589634 0.9589634 1.0042315 1.0042315 1.1775946 1.1775946 1.2126250 1.2126250 1.3257467 1.3257467 1.4025894 1.4025894 1.4947029 1.4947029 1.5273650 1.5273650 1.6011810 1.6011810 1.6947222 1.6947222 1.7667946 1.7667946 1.7982248 1.7982248 1.8696601 1.8696601 1.9059551 1.9059551 1.9343581 1.9343581 1.9647681 1.9647681 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3290.189 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18182 0.06667 3408 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140904 -6.5140904 -6.5140793 -6.5140793 -6.5119956 -6.5119956 -6.5116761 -6.5116761 -6.5045840 -6.5045840 -6.5045170 -6.5045170 -5.7619294 -5.7619294 -3.3037662 -3.3037662 -3.2772358 -3.2772358 -3.2565296 -3.2565296 -1.5158812 -1.5158812 -1.5099013 -1.5099013 -1.5085534 -1.5085534 -1.5054914 -1.5054914 -1.5035814 -1.5035814 -1.5023840 -1.5023840 -1.5020041 -1.5020041 -1.5013960 -1.5013960 -1.4991895 -1.4991895 -1.4967804 -1.4967804 -0.2358220 -0.2358220 -0.0994834 -0.0994834 0.2182697 0.2182697 0.4216136 0.4216136 0.4892208 0.4892208 0.5043032 0.5043032 0.5069314 0.5069314 0.5237419 0.5237419 0.5530152 0.5530152 0.7502914 0.7502914 0.8263040 0.8263040 0.8671874 0.8671874 0.9358111 0.9358111 1.0067635 1.0067635 1.1877765 1.1877765 1.2321870 1.2321870 1.3138234 1.3138234 1.4057823 1.4057823 1.4970865 1.4970865 1.5378448 1.5378448 1.5902074 1.5902074 1.6880307 1.6880307 1.7566474 1.7566474 1.7896124 1.7896124 1.8604550 1.8604550 1.9129293 1.9129293 1.9445297 1.9445297 1.9771498 1.9771498 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18182 0.08889 3409 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140896 -6.5140896 -6.5140792 -6.5140792 -6.5119905 -6.5119905 -6.5116753 -6.5116753 -6.5045813 -6.5045813 -6.5045153 -6.5045153 -5.7619271 -5.7619271 -3.3038052 -3.3038052 -3.2772318 -3.2772318 -3.2565260 -3.2565260 -1.5156171 -1.5156171 -1.5095745 -1.5095745 -1.5085768 -1.5085768 -1.5055524 -1.5055524 -1.5035015 -1.5035015 -1.5023481 -1.5023481 -1.5020097 -1.5020097 -1.5014541 -1.5014541 -1.4991604 -1.4991604 -1.4967499 -1.4967499 -0.2323337 -0.2323337 -0.0961323 -0.0961323 0.2216289 0.2216289 0.4209033 0.4209033 0.4864902 0.4864902 0.5017967 0.5017967 0.5083770 0.5083770 0.5267938 0.5267938 0.5533072 0.5533072 0.7494875 0.7494875 0.8033854 0.8033854 0.8667788 0.8667788 0.9094591 0.9094591 1.0094994 1.0094994 1.1903011 1.1903011 1.2608589 1.2608589 1.2965110 1.2965110 1.4201502 1.4201502 1.4999581 1.4999581 1.5218558 1.5218558 1.6035154 1.6035154 1.6712692 1.6712692 1.7476436 1.7476436 1.7812420 1.7812420 1.8542397 1.8542397 1.9168037 1.9168037 1.9551897 1.9551897 1.9844153 1.9844153 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18182 0.11111 3410 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140925 -6.5140925 -6.5140895 -6.5140895 -6.5119930 -6.5119930 -6.5116693 -6.5116693 -6.5045790 -6.5045790 -6.5045127 -6.5045127 -5.7619243 -5.7619243 -3.3038549 -3.3038549 -3.2772267 -3.2772267 -3.2565212 -3.2565212 -1.5152851 -1.5152851 -1.5093089 -1.5093089 -1.5087540 -1.5087540 -1.5055730 -1.5055730 -1.5034168 -1.5034168 -1.5023292 -1.5023292 -1.5020709 -1.5020709 -1.5015674 -1.5015674 -1.4991183 -1.4991183 -1.4967399 -1.4967399 -0.2278620 -0.2278620 -0.0918417 -0.0918417 0.2259036 0.2259036 0.4198057 0.4198057 0.4840544 0.4840544 0.4989656 0.4989656 0.5093916 0.5093916 0.5293981 0.5293981 0.5533089 0.5533089 0.7455747 0.7455747 0.7832032 0.7832032 0.8627518 0.8627518 0.8851878 0.8851878 1.0123789 1.0123789 1.1868270 1.1868270 1.2664964 1.2664964 1.3090775 1.3090775 1.4271657 1.4271657 1.4947109 1.4947109 1.5204984 1.5204984 1.6062550 1.6062550 1.6568567 1.6568567 1.7458162 1.7458162 1.7710813 1.7710813 1.8484305 1.8484305 1.9196278 1.9196278 1.9677629 1.9677629 1.9866609 1.9866609 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18182 0.13333 3411 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141006 -6.5141006 -6.5140970 -6.5140970 -6.5119924 -6.5119924 -6.5116689 -6.5116689 -6.5045777 -6.5045777 -6.5045113 -6.5045113 -5.7619210 -5.7619210 -3.3039140 -3.3039140 -3.2772209 -3.2772209 -3.2565161 -3.2565161 -1.5149789 -1.5149789 -1.5091104 -1.5091104 -1.5086901 -1.5086901 -1.5057077 -1.5057077 -1.5033377 -1.5033377 -1.5023857 -1.5023857 -1.5020557 -1.5020557 -1.5016987 -1.5016987 -1.4990988 -1.4990988 -1.4967531 -1.4967531 -0.2224180 -0.2224180 -0.0866252 -0.0866252 0.2310541 0.2310541 0.4182189 0.4182189 0.4818600 0.4818600 0.4958545 0.4958545 0.5095518 0.5095518 0.5312122 0.5312122 0.5528551 0.5528551 0.7345789 0.7345789 0.7716215 0.7716215 0.8437129 0.8437129 0.8759020 0.8759020 1.0153785 1.0153785 1.1763914 1.1763914 1.2564706 1.2564706 1.3455319 1.3455319 1.4138572 1.4138572 1.4904247 1.4904247 1.5388628 1.5388628 1.5939698 1.5939698 1.6420957 1.6420957 1.7441300 1.7441300 1.7743337 1.7743337 1.8441646 1.8441646 1.9181914 1.9181914 1.9670284 1.9670284 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18182 0.15556 3412 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141085 -6.5141085 -6.5141031 -6.5141031 -6.5119907 -6.5119907 -6.5116679 -6.5116679 -6.5045761 -6.5045761 -6.5045089 -6.5045089 -5.7619171 -5.7619171 -3.3039803 -3.3039803 -3.2772143 -3.2772143 -3.2565102 -3.2565102 -1.5146310 -1.5146310 -1.5092004 -1.5092004 -1.5082709 -1.5082709 -1.5058319 -1.5058319 -1.5032531 -1.5032531 -1.5024767 -1.5024767 -1.5020164 -1.5020164 -1.5018127 -1.5018127 -1.4990563 -1.4990563 -1.4967572 -1.4967572 -0.2160164 -0.2160164 -0.0805026 -0.0805026 0.2370259 0.2370259 0.4160477 0.4160477 0.4795466 0.4795466 0.4924719 0.4924719 0.5083304 0.5083304 0.5318976 0.5318976 0.5520198 0.5520198 0.7189289 0.7189289 0.7671765 0.7671765 0.8180573 0.8180573 0.8749081 0.8749081 1.0184252 1.0184252 1.1597982 1.1597982 1.2526475 1.2526475 1.3708051 1.3708051 1.3990568 1.3990568 1.4910753 1.4910753 1.5504159 1.5504159 1.5903566 1.5903566 1.6253715 1.6253715 1.7263204 1.7263204 1.8034360 1.8034360 1.8430326 1.8430326 1.9088696 1.9088696 1.9626124 1.9626124 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4984.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3322.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 1164.698 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18182 0.17778 3413 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141158 -6.5141158 -6.5141073 -6.5141073 -6.5119885 -6.5119885 -6.5116648 -6.5116648 -6.5045723 -6.5045723 -6.5045065 -6.5045065 -5.7619129 -5.7619129 -3.3040531 -3.3040531 -3.2772074 -3.2772074 -3.2565038 -3.2565038 -1.5142153 -1.5142153 -1.5093582 -1.5093582 -1.5077462 -1.5077462 -1.5059453 -1.5059453 -1.5031625 -1.5031625 -1.5025769 -1.5025769 -1.5020411 -1.5020411 -1.5017800 -1.5017800 -1.4990170 -1.4990170 -1.4967410 -1.4967410 -0.2086765 -0.2086765 -0.0735009 -0.0735009 0.2437399 0.2437399 0.4132025 0.4132025 0.4761012 0.4761012 0.4889083 0.4889083 0.5052692 0.5052692 0.5312843 0.5312843 0.5512249 0.5512249 0.7047088 0.7047088 0.7622992 0.7622992 0.7964660 0.7964660 0.8749830 0.8749830 1.0213677 1.0213677 1.1407002 1.1407002 1.2538985 1.2538985 1.3490657 1.3490657 1.4174844 1.4174844 1.4977361 1.4977361 1.5411395 1.5411395 1.5867998 1.5867998 1.6315262 1.6315262 1.7084631 1.7084631 1.8320709 1.8320709 1.8516129 1.8516129 1.8919688 1.8919688 1.9632188 1.9632188 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18182 0.20000 3414 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141276 -6.5141276 -6.5141189 -6.5141189 -6.5119877 -6.5119877 -6.5116661 -6.5116661 -6.5045734 -6.5045734 -6.5045056 -6.5045056 -5.7619085 -5.7619085 -3.3041324 -3.3041324 -3.2772003 -3.2772003 -3.2564979 -3.2564979 -1.5138474 -1.5138474 -1.5095553 -1.5095553 -1.5072184 -1.5072184 -1.5061035 -1.5061035 -1.5031855 -1.5031855 -1.5027157 -1.5027157 -1.5022255 -1.5022255 -1.5016947 -1.5016947 -1.4989996 -1.4989996 -1.4967514 -1.4967514 -0.2004242 -0.2004242 -0.0656569 -0.0656569 0.2510774 0.2510774 0.4095730 0.4095730 0.4695711 0.4695711 0.4853210 0.4853210 0.5009172 0.5009172 0.5295352 0.5295352 0.5508827 0.5508827 0.6942845 0.6942845 0.7497533 0.7497533 0.7860874 0.7860874 0.8749238 0.8749238 1.0239520 1.0239520 1.1224415 1.1224415 1.2575068 1.2575068 1.3188333 1.3188333 1.4210179 1.4210179 1.5180132 1.5180132 1.5286067 1.5286067 1.5714498 1.5714498 1.6450478 1.6450478 1.7086046 1.7086046 1.8378920 1.8378920 1.8651413 1.8651413 1.8912033 1.8912033 1.9685935 1.9685935 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18182 0.22222 3415 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141415 -6.5141415 -6.5141249 -6.5141249 -6.5119882 -6.5119882 -6.5116665 -6.5116665 -6.5045725 -6.5045725 -6.5045055 -6.5045055 -5.7619039 -5.7619039 -3.3042143 -3.3042143 -3.2771927 -3.2771927 -3.2564911 -3.2564911 -1.5134451 -1.5134451 -1.5098009 -1.5098009 -1.5067202 -1.5067202 -1.5061912 -1.5061912 -1.5032795 -1.5032795 -1.5027906 -1.5027906 -1.5023544 -1.5023544 -1.5015393 -1.5015393 -1.4989591 -1.4989591 -1.4967914 -1.4967914 -0.1912926 -0.1912926 -0.0570191 -0.0570191 0.2588594 0.2588594 0.4050102 0.4050102 0.4582891 0.4582891 0.4813050 0.4813050 0.4972954 0.4972954 0.5268367 0.5268367 0.5510671 0.5510671 0.6874864 0.6874864 0.7328150 0.7328150 0.7843371 0.7843371 0.8743614 0.8743614 1.0258616 1.0258616 1.1071810 1.1071810 1.2595674 1.2595674 1.2912715 1.2912715 1.4071731 1.4071731 1.5072134 1.5072134 1.5431199 1.5431199 1.5695426 1.5695426 1.6402321 1.6402321 1.7361721 1.7361721 1.8362084 1.8362084 1.8487995 1.8487995 1.9250192 1.9250192 1.9802622 1.9802622 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18182 0.24444 3416 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141513 -6.5141513 -6.5141364 -6.5141364 -6.5119858 -6.5119858 -6.5116668 -6.5116668 -6.5045707 -6.5045707 -6.5045017 -6.5045017 -5.7618992 -5.7618992 -3.3042981 -3.3042981 -3.2771847 -3.2771847 -3.2564833 -3.2564833 -1.5130459 -1.5130459 -1.5100382 -1.5100382 -1.5066316 -1.5066316 -1.5058830 -1.5058830 -1.5034070 -1.5034070 -1.5028433 -1.5028433 -1.5024099 -1.5024099 -1.5013278 -1.5013278 -1.4989145 -1.4989145 -1.4967854 -1.4967854 -0.1813249 -0.1813249 -0.0476531 -0.0476531 0.2667902 0.2667902 0.3992794 0.3992794 0.4428190 0.4428190 0.4761778 0.4761778 0.4956119 0.4956119 0.5231152 0.5231152 0.5516354 0.5516354 0.6825830 0.6825830 0.7189084 0.7189084 0.7850621 0.7850621 0.8732113 0.8732113 1.0269081 1.0269081 1.0961215 1.0961215 1.2462607 1.2462607 1.2803835 1.2803835 1.3868466 1.3868466 1.4834623 1.4834623 1.5444135 1.5444135 1.5789660 1.5789660 1.6497069 1.6497069 1.7632047 1.7632047 1.8281342 1.8281342 1.8468848 1.8468848 1.9499888 1.9499888 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3294.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18182 0.26667 3417 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141561 -6.5141561 -6.5141381 -6.5141381 -6.5119834 -6.5119834 -6.5116654 -6.5116654 -6.5045695 -6.5045695 -6.5044984 -6.5044984 -5.7618943 -5.7618943 -3.3043820 -3.3043820 -3.2771766 -3.2771766 -3.2564761 -3.2564761 -1.5126376 -1.5126376 -1.5102144 -1.5102144 -1.5067060 -1.5067060 -1.5052235 -1.5052235 -1.5035445 -1.5035445 -1.5029534 -1.5029534 -1.5023898 -1.5023898 -1.5010860 -1.5010860 -1.4988598 -1.4988598 -1.4967960 -1.4967960 -0.1705792 -0.1705792 -0.0376486 -0.0376486 0.2743543 0.2743543 0.3921043 0.3921043 0.4253300 0.4253300 0.4699039 0.4699039 0.4953242 0.4953242 0.5184127 0.5184127 0.5524081 0.5524081 0.6773786 0.6773786 0.7114804 0.7114804 0.7859878 0.7859878 0.8717105 0.8717105 1.0273239 1.0273239 1.0893496 1.0893496 1.2201841 1.2201841 1.2829319 1.2829319 1.3656940 1.3656940 1.4580815 1.4580815 1.5346576 1.5346576 1.5777763 1.5777763 1.6851724 1.6851724 1.7617443 1.7617443 1.8332529 1.8332529 1.8618589 1.8618589 1.9640002 1.9640002 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3294.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18182 0.28889 3418 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141691 -6.5141691 -6.5141463 -6.5141463 -6.5119823 -6.5119823 -6.5116651 -6.5116651 -6.5045702 -6.5045702 -6.5044943 -6.5044943 -5.7618896 -5.7618896 -3.3044662 -3.3044662 -3.2771686 -3.2771686 -3.2564692 -3.2564692 -1.5123080 -1.5123080 -1.5104307 -1.5104307 -1.5068947 -1.5068947 -1.5046321 -1.5046321 -1.5036951 -1.5036951 -1.5030930 -1.5030930 -1.5023547 -1.5023547 -1.5008459 -1.5008459 -1.4988143 -1.4988143 -1.4968255 -1.4968255 -0.1591331 -0.1591331 -0.0271290 -0.0271290 0.2806274 0.2806274 0.3835451 0.3835451 0.4078983 0.4078983 0.4627584 0.4627584 0.4955727 0.4955727 0.5131611 0.5131611 0.5532032 0.5532032 0.6716123 0.6716123 0.7102345 0.7102345 0.7862370 0.7862370 0.8704316 0.8704316 1.0278926 1.0278926 1.0856512 1.0856512 1.1938955 1.1938955 1.2846711 1.2846711 1.3474905 1.3474905 1.4334252 1.4334252 1.5157733 1.5157733 1.5793523 1.5793523 1.7221863 1.7221863 1.7493880 1.7493880 1.8338322 1.8338322 1.8979495 1.8979495 1.9740405 1.9740405 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3266.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18182 0.31111 3419 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141763 -6.5141763 -6.5141588 -6.5141588 -6.5119809 -6.5119809 -6.5116631 -6.5116631 -6.5045684 -6.5045684 -6.5044925 -6.5044925 -5.7618850 -5.7618850 -3.3045468 -3.3045468 -3.2771614 -3.2771614 -3.2564619 -3.2564619 -1.5120026 -1.5120026 -1.5106151 -1.5106151 -1.5070157 -1.5070157 -1.5042510 -1.5042510 -1.5036975 -1.5036975 -1.5032782 -1.5032782 -1.5022950 -1.5022950 -1.5005923 -1.5005923 -1.4987484 -1.4987484 -1.4968523 -1.4968523 -0.1470889 -0.1470889 -0.0162625 -0.0162625 0.2840271 0.2840271 0.3750468 0.3750468 0.3914137 0.3914137 0.4552417 0.4552417 0.4956366 0.4956366 0.5081571 0.5081571 0.5538480 0.5538480 0.6667715 0.6667715 0.7124031 0.7124031 0.7856427 0.7856427 0.8700761 0.8700761 1.0294827 1.0294827 1.0827468 1.0827468 1.1705694 1.1705694 1.2799663 1.2799663 1.3357586 1.3357586 1.4114266 1.4114266 1.4927497 1.4927497 1.5849128 1.5849128 1.7106875 1.7106875 1.7822832 1.7822832 1.8316339 1.8316339 1.9366157 1.9366157 1.9844734 1.9844734 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18182 0.33333 3420 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141919 -6.5141919 -6.5141631 -6.5141631 -6.5119780 -6.5119780 -6.5116646 -6.5116646 -6.5045718 -6.5045718 -6.5044900 -6.5044900 -5.7618807 -5.7618807 -3.3046233 -3.3046233 -3.2771547 -3.2771547 -3.2564562 -3.2564562 -1.5117429 -1.5117429 -1.5107294 -1.5107294 -1.5071823 -1.5071823 -1.5041609 -1.5041609 -1.5037162 -1.5037162 -1.5031806 -1.5031806 -1.5022270 -1.5022270 -1.5003616 -1.5003616 -1.4987168 -1.4987168 -1.4968451 -1.4968451 -0.1345862 -0.1345862 -0.0052814 -0.0052814 0.2825891 0.2825891 0.3694537 0.3694537 0.3755894 0.3755894 0.4480326 0.4480326 0.4946472 0.4946472 0.5043656 0.5043656 0.5541849 0.5541849 0.6636227 0.6636227 0.7154251 0.7154251 0.7848773 0.7848773 0.8710640 0.8710640 1.0325070 1.0325070 1.0777423 1.0777423 1.1524837 1.1524837 1.2680828 1.2680828 1.3289983 1.3289983 1.3948940 1.3948940 1.4692182 1.4692182 1.5924617 1.5924617 1.6863001 1.6863001 1.8091041 1.8091041 1.8449485 1.8449485 1.9651579 1.9651579 1.9989233 1.9989233 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4287.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3266.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 1102.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18182 0.35556 3421 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142044 -6.5142044 -6.5141700 -6.5141700 -6.5119777 -6.5119777 -6.5116664 -6.5116664 -6.5045729 -6.5045729 -6.5044887 -6.5044887 -5.7618768 -5.7618768 -3.3046945 -3.3046945 -3.2771484 -3.2771484 -3.2564507 -3.2564507 -1.5115426 -1.5115426 -1.5108544 -1.5108544 -1.5073789 -1.5073789 -1.5042671 -1.5042671 -1.5038594 -1.5038594 -1.5027826 -1.5027826 -1.5021788 -1.5021788 -1.5001133 -1.5001133 -1.4986912 -1.4986912 -1.4968719 -1.4968719 -0.1218188 -0.1218188 0.0055011 0.0055011 0.2757480 0.2757480 0.3576234 0.3576234 0.3709835 0.3709835 0.4417112 0.4417112 0.4918896 0.4918896 0.5024265 0.5024265 0.5541323 0.5541323 0.6620465 0.6620465 0.7173912 0.7173912 0.7854184 0.7854184 0.8732480 0.8732480 1.0367273 1.0367273 1.0685015 1.0685015 1.1412821 1.1412821 1.2534495 1.2534495 1.3201826 1.3201826 1.3862999 1.3862999 1.4477050 1.4477050 1.6007184 1.6007184 1.6619444 1.6619444 1.8041250 1.8041250 1.8869894 1.8869894 1.9803717 1.9803717 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1096.209 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18182 0.37778 3422 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142093 -6.5142093 -6.5141759 -6.5141759 -6.5119770 -6.5119770 -6.5116665 -6.5116665 -6.5045732 -6.5045732 -6.5044864 -6.5044864 -5.7618732 -5.7618732 -3.3047574 -3.3047574 -3.2771426 -3.2771426 -3.2564455 -3.2564455 -1.5114199 -1.5114199 -1.5108842 -1.5108842 -1.5075175 -1.5075175 -1.5043764 -1.5043764 -1.5040041 -1.5040041 -1.5024228 -1.5024228 -1.5020623 -1.5020623 -1.4998482 -1.4998482 -1.4986546 -1.4986546 -1.4968868 -1.4968868 -0.1090536 -0.1090536 0.0156689 0.0156689 0.2655718 0.2655718 0.3399623 0.3399623 0.3763596 0.3763596 0.4365503 0.4365503 0.4878706 0.4878706 0.5016095 0.5016095 0.5536748 0.5536748 0.6616533 0.6616533 0.7171211 0.7171211 0.7887885 0.7887885 0.8759456 0.8759456 1.0406448 1.0406448 1.0567200 1.0567200 1.1358986 1.1358986 1.2397523 1.2397523 1.3071553 1.3071553 1.3819015 1.3819015 1.4323990 1.4323990 1.6067778 1.6067778 1.6411343 1.6411343 1.7926190 1.7926190 1.9301592 1.9301592 1.9917430 1.9917430 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 1065.715 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18182 0.40000 3423 MATRIX SIZE 696 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142169 -6.5142169 -6.5141812 -6.5141812 -6.5119758 -6.5119758 -6.5116656 -6.5116656 -6.5045733 -6.5045733 -6.5044820 -6.5044820 -5.7618702 -5.7618702 -3.3048122 -3.3048122 -3.2771372 -3.2771372 -3.2564407 -3.2564407 -1.5114323 -1.5114323 -1.5108154 -1.5108154 -1.5076324 -1.5076324 -1.5044692 -1.5044692 -1.5041235 -1.5041235 -1.5022595 -1.5022595 -1.5018211 -1.5018211 -1.4996311 -1.4996311 -1.4986182 -1.4986182 -1.4968510 -1.4968510 -0.0966674 -0.0966674 0.0247102 0.0247102 0.2550638 0.2550638 0.3216928 0.3216928 0.3849683 0.3849683 0.4325331 0.4325331 0.4832000 0.4832000 0.5010322 0.5010322 0.5528908 0.5528908 0.6620117 0.6620117 0.7146504 0.7146504 0.7954766 0.7954766 0.8781059 0.8781059 1.0363084 1.0363084 1.0525149 1.0525149 1.1334918 1.1334918 1.2285424 1.2285424 1.2933662 1.2933662 1.3721613 1.3721613 1.4295343 1.4295343 1.5995848 1.5995848 1.6349670 1.6349670 1.7791352 1.7791352 1.9640348 1.9640348 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2996.920 Mflops Seclr4(Backtransform (CPU)) : 0.010 1065.715 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18182 0.42222 3424 MATRIX SIZE 696 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142234 -6.5142234 -6.5141860 -6.5141860 -6.5119747 -6.5119747 -6.5116659 -6.5116659 -6.5045730 -6.5045730 -6.5044797 -6.5044797 -5.7618677 -5.7618677 -3.3048574 -3.3048574 -3.2771331 -3.2771331 -3.2564366 -3.2564366 -1.5114834 -1.5114834 -1.5107226 -1.5107226 -1.5077593 -1.5077593 -1.5045377 -1.5045377 -1.5042039 -1.5042039 -1.5021794 -1.5021794 -1.5015563 -1.5015563 -1.4994590 -1.4994590 -1.4985804 -1.4985804 -1.4968647 -1.4968647 -0.0851831 -0.0851831 0.0320863 0.0320863 0.2466366 0.2466366 0.3036316 0.3036316 0.3950500 0.3950500 0.4295246 0.4295246 0.4780035 0.4780035 0.5004068 0.5004068 0.5519348 0.5519348 0.6627607 0.6627607 0.7109865 0.7109865 0.8048453 0.8048453 0.8785442 0.8785442 1.0252537 1.0252537 1.0559963 1.0559963 1.1323613 1.1323613 1.2195760 1.2195760 1.2826860 1.2826860 1.3559510 1.3559510 1.4377299 1.4377299 1.5799456 1.5799456 1.6425472 1.6425472 1.7649287 1.7649287 1.9820607 1.9820607 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18182 0.44444 3425 MATRIX SIZE 694 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142290 -6.5142290 -6.5141925 -6.5141925 -6.5119720 -6.5119720 -6.5116650 -6.5116650 -6.5045722 -6.5045722 -6.5044794 -6.5044794 -5.7618657 -5.7618657 -3.3048925 -3.3048925 -3.2771294 -3.2771294 -3.2564338 -3.2564338 -1.5115325 -1.5115325 -1.5106384 -1.5106384 -1.5078095 -1.5078095 -1.5046048 -1.5046048 -1.5043405 -1.5043405 -1.5021230 -1.5021230 -1.5013320 -1.5013320 -1.4993086 -1.4993086 -1.4985525 -1.4985525 -1.4968673 -1.4968673 -0.0753066 -0.0753066 0.0373936 0.0373936 0.2418900 0.2418900 0.2866106 0.2866106 0.4053215 0.4053215 0.4273861 0.4273861 0.4723471 0.4723471 0.4997559 0.4997559 0.5510016 0.5510016 0.6636104 0.6636104 0.7072748 0.7072748 0.8157751 0.8157751 0.8763243 0.8763243 1.0162936 1.0162936 1.0589740 1.0589740 1.1324844 1.1324844 1.2114883 1.2114883 1.2779991 1.2779991 1.3379822 1.3379822 1.4511687 1.4511687 1.5584801 1.5584801 1.6530033 1.6530033 1.7511062 1.7511062 1.9905765 1.9905765 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1071.849 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18182 0.46667 3426 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142330 -6.5142330 -6.5141954 -6.5141954 -6.5119722 -6.5119722 -6.5116674 -6.5116674 -6.5045749 -6.5045749 -6.5044795 -6.5044795 -5.7618644 -5.7618644 -3.3049162 -3.3049162 -3.2771274 -3.2771274 -3.2564321 -3.2564321 -1.5115866 -1.5115866 -1.5105818 -1.5105818 -1.5078819 -1.5078819 -1.5046614 -1.5046614 -1.5044018 -1.5044018 -1.5021220 -1.5021220 -1.5011784 -1.5011784 -1.4992267 -1.4992267 -1.4986316 -1.4986316 -1.4968747 -1.4968747 -0.0679158 -0.0679158 0.0405814 0.0405814 0.2415431 0.2415431 0.2716290 0.2716290 0.4144390 0.4144390 0.4259819 0.4259819 0.4667660 0.4667660 0.4992024 0.4992024 0.5502676 0.5502676 0.6643282 0.6643282 0.7043760 0.7043760 0.8267907 0.8267907 0.8714717 0.8714717 1.0108289 1.0108289 1.0602023 1.0602023 1.1340080 1.1340080 1.2039699 1.2039699 1.2800153 1.2800153 1.3209691 1.3209691 1.4664205 1.4664205 1.5382468 1.5382468 1.6629750 1.6629750 1.7390238 1.7390238 1.9949917 1.9949917 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18182 0.48889 3427 MATRIX SIZE 696 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142317 -6.5142317 -6.5141966 -6.5141966 -6.5119717 -6.5119717 -6.5116658 -6.5116658 -6.5045741 -6.5045741 -6.5044787 -6.5044787 -5.7618638 -5.7618638 -3.3049279 -3.3049279 -3.2771262 -3.2771262 -3.2564310 -3.2564310 -1.5116129 -1.5116129 -1.5105359 -1.5105359 -1.5078678 -1.5078678 -1.5046549 -1.5046549 -1.5044266 -1.5044266 -1.5021117 -1.5021117 -1.5010941 -1.5010941 -1.4991580 -1.4991580 -1.4986210 -1.4986210 -1.4968738 -1.4968738 -0.0639142 -0.0639142 0.0419827 0.0419827 0.2446970 0.2446970 0.2605987 0.2605987 0.4203783 0.4203783 0.4251962 0.4251962 0.4628204 0.4628204 0.4988907 0.4988907 0.5498708 0.5498708 0.6647380 0.6647380 0.7028077 0.7028077 0.8350847 0.8350847 0.8662730 0.8662730 1.0084525 1.0084525 1.0603356 1.0603356 1.1357171 1.1357171 1.1989985 1.1989985 1.2862664 1.2862664 1.3075388 1.3075388 1.4795838 1.4795838 1.5227125 1.5227125 1.6696698 1.6696698 1.7313610 1.7313610 1.9971470 1.9971470 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.22727 0.00000 3428 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140877 -6.5140877 -6.5140628 -6.5140628 -6.5119980 -6.5119980 -6.5116763 -6.5116763 -6.5045843 -6.5045843 -6.5045213 -6.5045213 -5.7619323 -5.7619323 -3.3037131 -3.3037131 -3.2772412 -3.2772412 -3.2565343 -3.2565343 -1.5161189 -1.5161189 -1.5102156 -1.5102156 -1.5084119 -1.5084119 -1.5054104 -1.5054104 -1.5036163 -1.5036163 -1.5024900 -1.5024900 -1.5018379 -1.5018379 -1.5013199 -1.5013199 -1.4991672 -1.4991672 -1.4968325 -1.4968325 -0.2366091 -0.2366091 -0.1130670 -0.1130670 0.2296042 0.2296042 0.4212859 0.4212859 0.4953271 0.4953271 0.4982609 0.4982609 0.5120539 0.5120539 0.5143727 0.5143727 0.5492566 0.5492566 0.7359014 0.7359014 0.8568415 0.8568415 0.8766228 0.8766228 0.9743692 0.9743692 1.0112418 1.0112418 1.1601605 1.1601605 1.2280528 1.2280528 1.3231675 1.3231675 1.4422381 1.4422381 1.4626248 1.4626248 1.5027831 1.5027831 1.6538986 1.6538986 1.6631855 1.6631855 1.7817679 1.7817679 1.8040346 1.8040346 1.8609120 1.8609120 1.9059591 1.9059591 1.9064401 1.9064401 1.9442251 1.9442251 1.9829444 1.9829444 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5376.672 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3136.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1277.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.22727 0.02222 3429 MATRIX SIZE 722 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140898 -6.5140898 -6.5140726 -6.5140726 -6.5119989 -6.5119989 -6.5116769 -6.5116769 -6.5045844 -6.5045844 -6.5045221 -6.5045221 -5.7619321 -5.7619321 -3.3037202 -3.3037202 -3.2772407 -3.2772407 -3.2565339 -3.2565339 -1.5161416 -1.5161416 -1.5102224 -1.5102224 -1.5084625 -1.5084625 -1.5054459 -1.5054459 -1.5036197 -1.5036197 -1.5024906 -1.5024906 -1.5019121 -1.5019121 -1.5013419 -1.5013419 -1.4991679 -1.4991679 -1.4968347 -1.4968347 -0.2361111 -0.2361111 -0.1125779 -0.1125779 0.2300744 0.2300744 0.4212210 0.4212210 0.4933228 0.4933228 0.4999166 0.4999166 0.5101189 0.5101189 0.5166748 0.5166748 0.5493495 0.5493495 0.7360193 0.7360193 0.8556762 0.8556762 0.8722154 0.8722154 0.9680043 0.9680043 1.0121344 1.0121344 1.1674621 1.1674621 1.2287552 1.2287552 1.3261915 1.3261915 1.4278237 1.4278237 1.4654953 1.4654953 1.5158781 1.5158781 1.6307714 1.6307714 1.6803592 1.6803592 1.7686582 1.7686582 1.8082425 1.8082425 1.8681370 1.8681370 1.8959711 1.8959711 1.9163180 1.9163180 1.9488092 1.9488092 1.9836812 1.9836812 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1270.080 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.22727 0.04444 3430 MATRIX SIZE 720 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140760 -6.5140760 -6.5119976 -6.5119976 -6.5116761 -6.5116761 -6.5045833 -6.5045833 -6.5045204 -6.5045204 -5.7619311 -5.7619311 -3.3037376 -3.3037376 -3.2772390 -3.2772390 -3.2565323 -3.2565323 -1.5160388 -1.5160388 -1.5101121 -1.5101121 -1.5084965 -1.5084965 -1.5054627 -1.5054627 -1.5035784 -1.5035784 -1.5024800 -1.5024800 -1.5019306 -1.5019306 -1.5013634 -1.5013634 -1.4991540 -1.4991540 -1.4968115 -1.4968115 -0.2346179 -0.2346179 -0.1111114 -0.1111114 0.2314812 0.2314812 0.4210087 0.4210087 0.4902344 0.4902344 0.5018104 0.5018104 0.5080122 0.5080122 0.5200415 0.5200415 0.5496151 0.5496151 0.7363376 0.7363376 0.8477199 0.8477199 0.8650632 0.8650632 0.9510844 0.9510844 1.0142404 1.0142404 1.1862855 1.1862855 1.2313545 1.2313545 1.3315731 1.3315731 1.4080547 1.4080547 1.4683728 1.4683728 1.5372423 1.5372423 1.6055073 1.6055073 1.6876811 1.6876811 1.7499322 1.7499322 1.8099793 1.8099793 1.8739029 1.8739029 1.9012318 1.9012318 1.9230934 1.9230934 1.9577145 1.9577145 1.9867076 1.9867076 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.020 628.004 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.22727 0.06667 3431 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140902 -6.5140902 -6.5140789 -6.5140789 -6.5119958 -6.5119958 -6.5116720 -6.5116720 -6.5045793 -6.5045793 -6.5045167 -6.5045167 -5.7619293 -5.7619293 -3.3037662 -3.3037662 -3.2772352 -3.2772352 -3.2565294 -3.2565294 -1.5158572 -1.5158572 -1.5098882 -1.5098882 -1.5085496 -1.5085496 -1.5054782 -1.5054782 -1.5035253 -1.5035253 -1.5024380 -1.5024380 -1.5019578 -1.5019578 -1.5014251 -1.5014251 -1.4991252 -1.4991252 -1.4967660 -1.4967660 -0.2321328 -0.2321328 -0.1086713 -0.1086713 0.2338126 0.2338126 0.4205863 0.4205863 0.4871301 0.4871301 0.5019820 0.5019820 0.5074971 0.5074971 0.5234473 0.5234473 0.5499816 0.5499816 0.7367194 0.7367194 0.8285353 0.8285353 0.8630442 0.8630442 0.9275706 0.9275706 1.0167577 1.0167577 1.2067700 1.2067700 1.2402250 1.2402250 1.3283043 1.3283043 1.4027501 1.4027501 1.4722442 1.4722442 1.5392315 1.5392315 1.5973537 1.5973537 1.6778745 1.6778745 1.7381300 1.7381300 1.8083347 1.8083347 1.8747254 1.8747254 1.9114037 1.9114037 1.9329441 1.9329441 1.9670818 1.9670818 1.9937691 1.9937691 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7218.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22727 0.08889 3432 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140811 -6.5140811 -6.5119944 -6.5119944 -6.5116692 -6.5116692 -6.5045768 -6.5045768 -6.5045155 -6.5045155 -5.7619270 -5.7619270 -3.3038050 -3.3038050 -3.2772314 -3.2772314 -3.2565253 -3.2565253 -1.5156164 -1.5156164 -1.5095866 -1.5095866 -1.5086174 -1.5086174 -1.5055159 -1.5055159 -1.5034516 -1.5034516 -1.5024054 -1.5024054 -1.5020032 -1.5020032 -1.5014793 -1.5014793 -1.4990843 -1.4990843 -1.4967655 -1.4967655 -0.2286614 -0.2286614 -0.1052638 -0.1052638 0.2370468 0.2370468 0.4198589 0.4198589 0.4842670 0.4842670 0.5001671 0.5001671 0.5086774 0.5086774 0.5265367 0.5265367 0.5503119 0.5503119 0.7367960 0.7367960 0.8049718 0.8049718 0.8624638 0.8624638 0.9010083 0.9010083 1.0192992 1.0192992 1.2136245 1.2136245 1.2641296 1.2641296 1.3153440 1.3153440 1.4122840 1.4122840 1.4788375 1.4788375 1.5194650 1.5194650 1.6004095 1.6004095 1.6615481 1.6615481 1.7355251 1.7355251 1.8027874 1.8027874 1.8752751 1.8752751 1.9146308 1.9146308 1.9473338 1.9473338 1.9755374 1.9755374 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6978.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3322.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22727 0.11111 3433 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140885 -6.5140885 -6.5140856 -6.5140856 -6.5119885 -6.5119885 -6.5116676 -6.5116676 -6.5045730 -6.5045730 -6.5045130 -6.5045130 -5.7619242 -5.7619242 -3.3038540 -3.3038540 -3.2772261 -3.2772261 -3.2565207 -3.2565207 -1.5152610 -1.5152610 -1.5092232 -1.5092232 -1.5087013 -1.5087013 -1.5055707 -1.5055707 -1.5033487 -1.5033487 -1.5023324 -1.5023324 -1.5020193 -1.5020193 -1.5015579 -1.5015579 -1.4990454 -1.4990454 -1.4967282 -1.4967282 -0.2242117 -0.2242117 -0.1008979 -0.1008979 0.2411510 0.2411510 0.4187108 0.4187108 0.4817673 0.4817673 0.4976222 0.4976222 0.5100904 0.5100904 0.5289597 0.5289597 0.5504195 0.5504195 0.7355111 0.7355111 0.7820513 0.7820513 0.8579230 0.8579230 0.8774606 0.8774606 1.0217317 1.0217317 1.2082784 1.2082784 1.2845142 1.2845142 1.3158939 1.3158939 1.4186983 1.4186983 1.4830991 1.4830991 1.5092275 1.5092275 1.5902160 1.5902160 1.6443748 1.6443748 1.7487322 1.7487322 1.7917738 1.7917738 1.8727614 1.8727614 1.9162507 1.9162507 1.9655180 1.9655180 1.9816139 1.9816139 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11829.830 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3639.948 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22727 0.13333 3434 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141001 -6.5141001 -6.5140959 -6.5140959 -6.5119921 -6.5119921 -6.5116653 -6.5116653 -6.5045717 -6.5045717 -6.5045137 -6.5045137 -5.7619209 -5.7619209 -3.3039138 -3.3039138 -3.2772208 -3.2772208 -3.2565159 -3.2565159 -1.5149512 -1.5149512 -1.5090842 -1.5090842 -1.5086932 -1.5086932 -1.5057026 -1.5057026 -1.5032652 -1.5032652 -1.5024013 -1.5024013 -1.5020429 -1.5020429 -1.5017173 -1.5017173 -1.4990366 -1.4990366 -1.4967486 -1.4967486 -0.2187953 -0.2187953 -0.0955881 -0.0955881 0.2460757 0.2460757 0.4170216 0.4170216 0.4796008 0.4796008 0.4947233 0.4947233 0.5109481 0.5109481 0.5303927 0.5303927 0.5501015 0.5501015 0.7300073 0.7300073 0.7647944 0.7647944 0.8367261 0.8367261 0.8708825 0.8708825 1.0239430 1.0239430 1.1945555 1.1945555 1.2828207 1.2828207 1.3461241 1.3461241 1.4096642 1.4096642 1.4772694 1.4772694 1.5253288 1.5253288 1.5750493 1.5750493 1.6228765 1.6228765 1.7655522 1.7655522 1.7860219 1.7860219 1.8699301 1.8699301 1.9157737 1.9157737 1.9734038 1.9734038 1.9999049 1.9999049 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3670.882 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22727 0.15556 3435 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141103 -6.5141103 -6.5141032 -6.5141032 -6.5119914 -6.5119914 -6.5116662 -6.5116662 -6.5045716 -6.5045716 -6.5045134 -6.5045134 -5.7619172 -5.7619172 -3.3039809 -3.3039809 -3.2772147 -3.2772147 -3.2565108 -3.2565108 -1.5146094 -1.5146094 -1.5091920 -1.5091920 -1.5082759 -1.5082759 -1.5058501 -1.5058501 -1.5032113 -1.5032113 -1.5025185 -1.5025185 -1.5020325 -1.5020325 -1.5018501 -1.5018501 -1.4990233 -1.4990233 -1.4967602 -1.4967602 -0.2124273 -0.2124273 -0.0893511 -0.0893511 0.2517519 0.2517519 0.4146881 0.4146881 0.4774968 0.4774968 0.4915919 0.4915919 0.5104799 0.5104799 0.5306789 0.5306789 0.5493052 0.5493052 0.7181116 0.7181116 0.7566694 0.7566694 0.8104082 0.8104082 0.8711736 0.8711736 1.0257530 1.0257530 1.1756337 1.1756337 1.2819591 1.2819591 1.3661619 1.3661619 1.3999125 1.3999125 1.4780705 1.4780705 1.5282044 1.5282044 1.5807592 1.5807592 1.6016876 1.6016876 1.7479399 1.7479399 1.8178001 1.8178001 1.8692665 1.8692665 1.9116823 1.9116823 1.9733948 1.9733948 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7097.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3639.948 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22727 0.17778 3436 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141178 -6.5141178 -6.5141110 -6.5141110 -6.5119899 -6.5119899 -6.5116653 -6.5116653 -6.5045710 -6.5045710 -6.5045110 -6.5045110 -5.7619130 -5.7619130 -3.3040538 -3.3040538 -3.2772076 -3.2772076 -3.2565045 -3.2565045 -1.5142210 -1.5142210 -1.5093551 -1.5093551 -1.5077804 -1.5077804 -1.5059643 -1.5059643 -1.5031545 -1.5031545 -1.5026191 -1.5026191 -1.5021128 -1.5021128 -1.5018581 -1.5018581 -1.4989802 -1.4989802 -1.4967649 -1.4967649 -0.2051273 -0.2051273 -0.0822114 -0.0822114 0.2580789 0.2580789 0.4116186 0.4116186 0.4746671 0.4746671 0.4883768 0.4883768 0.5077274 0.5077274 0.5300459 0.5300459 0.5482365 0.5482365 0.7046650 0.7046650 0.7524616 0.7524616 0.7874219 0.7874219 0.8723669 0.8723669 1.0268381 1.0268381 1.1553956 1.1553956 1.2840838 1.2840838 1.3459477 1.3459477 1.4127739 1.4127739 1.4898058 1.4898058 1.5151574 1.5151574 1.5697487 1.5697487 1.6206019 1.6206019 1.7263512 1.7263512 1.8512443 1.8512443 1.8746086 1.8746086 1.9026763 1.9026763 1.9734736 1.9734736 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7037.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3609.188 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22727 0.20000 3437 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141274 -6.5141274 -6.5141147 -6.5141147 -6.5119882 -6.5119882 -6.5116651 -6.5116651 -6.5045696 -6.5045696 -6.5045085 -6.5045085 -5.7619085 -5.7619085 -3.3041319 -3.3041319 -3.2772003 -3.2772003 -3.2564978 -3.2564978 -1.5138217 -1.5138217 -1.5095285 -1.5095285 -1.5071992 -1.5071992 -1.5061018 -1.5061018 -1.5031650 -1.5031650 -1.5027033 -1.5027033 -1.5022115 -1.5022115 -1.5017130 -1.5017130 -1.4989420 -1.4989420 -1.4967714 -1.4967714 -0.1969221 -0.1969221 -0.0742020 -0.0742020 0.2649026 0.2649026 0.4077279 0.4077279 0.4694575 0.4694575 0.4853248 0.4853248 0.5025936 0.5025936 0.5288352 0.5288352 0.5473017 0.5473017 0.6938184 0.6938184 0.7438853 0.7438853 0.7740573 0.7740573 0.8735596 0.8735596 1.0267510 1.0267510 1.1367699 1.1367699 1.2867830 1.2867830 1.3173327 1.3173327 1.4117450 1.4117450 1.4952629 1.4952629 1.5221006 1.5221006 1.5520706 1.5520706 1.6485512 1.6485512 1.7148090 1.7148090 1.8614168 1.8614168 1.8847772 1.8847772 1.9064760 1.9064760 1.9770903 1.9770903 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3943.277 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22727 0.22222 3438 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141428 -6.5141428 -6.5141257 -6.5141257 -6.5119873 -6.5119873 -6.5116656 -6.5116656 -6.5045683 -6.5045683 -6.5045057 -6.5045057 -5.7619039 -5.7619039 -3.3042142 -3.3042142 -3.2771926 -3.2771926 -3.2564905 -3.2564905 -1.5134513 -1.5134513 -1.5097790 -1.5097790 -1.5067632 -1.5067632 -1.5061964 -1.5061964 -1.5032521 -1.5032521 -1.5027588 -1.5027588 -1.5023334 -1.5023334 -1.5015608 -1.5015608 -1.4989017 -1.4989017 -1.4967772 -1.4967772 -0.1878459 -0.1878459 -0.0653667 -0.0653667 0.2719809 0.2719809 0.4029133 0.4029133 0.4600109 0.4600109 0.4820313 0.4820313 0.4972621 0.4972621 0.5267313 0.5267313 0.5469383 0.5469383 0.6860345 0.6860345 0.7302005 0.7302005 0.7712185 0.7712185 0.8743529 0.8743529 1.0250741 1.0250741 1.1216421 1.1216421 1.2782557 1.2782557 1.2991241 1.2991241 1.3980713 1.3980713 1.4794237 1.4794237 1.5306666 1.5306666 1.5657359 1.5657359 1.6517834 1.6517834 1.7343301 1.7343301 1.8590235 1.8590235 1.8694877 1.8694877 1.9377185 1.9377185 1.9881610 1.9881610 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7037.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3609.188 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22727 0.24444 3439 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141515 -6.5141515 -6.5141365 -6.5141365 -6.5119857 -6.5119857 -6.5116652 -6.5116652 -6.5045664 -6.5045664 -6.5045026 -6.5045026 -5.7618992 -5.7618992 -3.3042984 -3.3042984 -3.2771845 -3.2771845 -3.2564830 -3.2564830 -1.5130394 -1.5130394 -1.5100167 -1.5100167 -1.5066684 -1.5066684 -1.5058754 -1.5058754 -1.5033831 -1.5033831 -1.5028347 -1.5028347 -1.5023875 -1.5023875 -1.5013459 -1.5013459 -1.4988437 -1.4988437 -1.4967904 -1.4967904 -0.1779433 -0.1779433 -0.0557648 -0.0557648 0.2789128 0.2789128 0.3970864 0.3970864 0.4460690 0.4460690 0.4773714 0.4773714 0.4942771 0.4942771 0.5231610 0.5231610 0.5474205 0.5474205 0.6798860 0.6798860 0.7190431 0.7190431 0.7723565 0.7723565 0.8744701 0.8744701 1.0218484 1.0218484 1.1108463 1.1108463 1.2510398 1.2510398 1.2983695 1.2983695 1.3812515 1.3812515 1.4580681 1.4580681 1.5282787 1.5282787 1.5857121 1.5857121 1.6556438 1.6556438 1.7698999 1.7698999 1.8456977 1.8456977 1.8621806 1.8621806 1.9575296 1.9575296 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6978.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3876.818 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22727 0.26667 3440 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141566 -6.5141566 -6.5141384 -6.5141384 -6.5119855 -6.5119855 -6.5116649 -6.5116649 -6.5045670 -6.5045670 -6.5045024 -6.5045024 -5.7618943 -5.7618943 -3.3043823 -3.3043823 -3.2771770 -3.2771770 -3.2564763 -3.2564763 -1.5126430 -1.5126430 -1.5102079 -1.5102079 -1.5067359 -1.5067359 -1.5052378 -1.5052378 -1.5035484 -1.5035484 -1.5029642 -1.5029642 -1.5023896 -1.5023896 -1.5011141 -1.5011141 -1.4988131 -1.4988131 -1.4968400 -1.4968400 -0.1672740 -0.1672740 -0.0454760 -0.0454760 0.2850098 0.2850098 0.3902774 0.3902774 0.4293450 0.4293450 0.4712533 0.4712533 0.4934738 0.4934738 0.5182036 0.5182036 0.5486461 0.5486461 0.6739875 0.6739875 0.7137696 0.7137696 0.7744829 0.7744829 0.8737894 0.8737894 1.0179357 1.0179357 1.1038765 1.1038765 1.2227028 1.2227028 1.2953282 1.2953282 1.3673140 1.3673140 1.4353837 1.4353837 1.5282496 1.5282496 1.5778961 1.5778961 1.6884177 1.6884177 1.7895658 1.7895658 1.8429780 1.8429780 1.8602736 1.8602736 1.9682644 1.9682644 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6918.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3548.189 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22727 0.28889 3441 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141687 -6.5141687 -6.5141520 -6.5141520 -6.5119807 -6.5119807 -6.5116645 -6.5116645 -6.5045656 -6.5045656 -6.5044983 -6.5044983 -5.7618896 -5.7618896 -3.3044664 -3.3044664 -3.2771687 -3.2771687 -3.2564690 -3.2564690 -1.5123166 -1.5123166 -1.5103920 -1.5103920 -1.5069163 -1.5069163 -1.5046938 -1.5046938 -1.5036641 -1.5036641 -1.5031713 -1.5031713 -1.5023330 -1.5023330 -1.5008596 -1.5008596 -1.4987636 -1.4987636 -1.4968240 -1.4968240 -0.1559175 -0.1559175 -0.0346108 -0.0346108 0.2891018 0.2891018 0.3829464 0.3829464 0.4119011 0.4119011 0.4642473 0.4642473 0.4935550 0.4935550 0.5126754 0.5126754 0.5502605 0.5502605 0.6685637 0.6685637 0.7136528 0.7136528 0.7765761 0.7765761 0.8724983 0.8724983 1.0147608 1.0147608 1.0989753 1.0989753 1.1963834 1.1963834 1.2855135 1.2855135 1.3582525 1.3582525 1.4155352 1.4155352 1.5251204 1.5251204 1.5641310 1.5641310 1.7316320 1.7316320 1.7778820 1.7778820 1.8419877 1.8419877 1.8859766 1.8859766 1.9771119 1.9771119 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3778.538 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22727 0.31111 3442 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141766 -6.5141766 -6.5141571 -6.5141571 -6.5119788 -6.5119788 -6.5116619 -6.5116619 -6.5045650 -6.5045650 -6.5044948 -6.5044948 -5.7618850 -5.7618850 -3.3045469 -3.3045469 -3.2771612 -3.2771612 -3.2564621 -3.2564621 -1.5119945 -1.5119945 -1.5105449 -1.5105449 -1.5070319 -1.5070319 -1.5042798 -1.5042798 -1.5036913 -1.5036913 -1.5032894 -1.5032894 -1.5022739 -1.5022739 -1.5005799 -1.5005799 -1.4987061 -1.4987061 -1.4968342 -1.4968342 -0.1439791 -0.1439791 -0.0233200 -0.0233200 0.2894926 0.2894926 0.3759646 0.3759646 0.3955222 0.3955222 0.4569357 0.4569357 0.4935094 0.4935094 0.5076341 0.5076341 0.5519241 0.5519241 0.6645240 0.6645240 0.7164903 0.7164903 0.7782410 0.7782410 0.8711421 0.8711421 1.0134682 1.0134682 1.0936149 1.0936149 1.1736325 1.1736325 1.2704804 1.2704804 1.3490541 1.3490541 1.4037244 1.4037244 1.5115364 1.5115364 1.5605015 1.5605015 1.7464338 1.7464338 1.7865627 1.7865627 1.8325814 1.8325814 1.9245015 1.9245015 1.9877969 1.9877969 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22727 0.33333 3443 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141930 -6.5141930 -6.5141636 -6.5141636 -6.5119773 -6.5119773 -6.5116633 -6.5116633 -6.5045667 -6.5045667 -6.5044929 -6.5044929 -5.7618807 -5.7618807 -3.3046235 -3.3046235 -3.2771545 -3.2771545 -3.2564558 -3.2564558 -1.5117545 -1.5117545 -1.5106845 -1.5106845 -1.5072199 -1.5072199 -1.5042087 -1.5042087 -1.5037322 -1.5037322 -1.5031821 -1.5031821 -1.5022002 -1.5022002 -1.5003415 -1.5003415 -1.4986659 -1.4986659 -1.4968482 -1.4968482 -0.1316026 -0.1316026 -0.0118118 -0.0118118 0.2847778 0.2847778 0.3671066 0.3671066 0.3846280 0.3846280 0.4499439 0.4499439 0.4924602 0.4924602 0.5040645 0.5040645 0.5533856 0.5533856 0.6621354 0.6621354 0.7202301 0.7202301 0.7796488 0.7796488 0.8704266 0.8704266 1.0145009 1.0145009 1.0851669 1.0851669 1.1559716 1.1559716 1.2539073 1.2539073 1.3346726 1.3346726 1.4022940 1.4022940 1.4914832 1.4914832 1.5653451 1.5653451 1.7241365 1.7241365 1.8079993 1.8079993 1.8428789 1.8428789 1.9562019 1.9562019 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11531.614 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3843.871 Mflops Seclr4(Backtransform (CPU)) : 0.010 1108.809 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22727 0.35556 3444 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142053 -6.5142053 -6.5141731 -6.5141731 -6.5119770 -6.5119770 -6.5116654 -6.5116654 -6.5045691 -6.5045691 -6.5044919 -6.5044919 -5.7618768 -5.7618768 -3.3046949 -3.3046949 -3.2771481 -3.2771481 -3.2564503 -3.2564503 -1.5115715 -1.5115715 -1.5108114 -1.5108114 -1.5074069 -1.5074069 -1.5043092 -1.5043092 -1.5038713 -1.5038713 -1.5028245 -1.5028245 -1.5021525 -1.5021525 -1.5001173 -1.5001173 -1.4986873 -1.4986873 -1.4968666 -1.4968666 -0.1189855 -0.1189855 -0.0003710 -0.0003710 0.2754154 0.2754154 0.3517771 0.3517771 0.3843505 0.3843505 0.4438053 0.4438053 0.4899386 0.4899386 0.5022992 0.5022992 0.5544863 0.5544863 0.6611493 0.6611493 0.7231218 0.7231218 0.7817267 0.7817267 0.8707938 0.8707938 1.0176304 1.0176304 1.0726214 1.0726214 1.1434900 1.1434900 1.2384001 1.2384001 1.3176734 1.3176734 1.4058668 1.4058668 1.4722873 1.4722873 1.5735420 1.5735420 1.6993586 1.6993586 1.7952916 1.7952916 1.8865179 1.8865179 1.9762617 1.9762617 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3778.538 Mflops Seclr4(Backtransform (CPU)) : 0.010 1096.209 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22727 0.37778 3445 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142091 -6.5142091 -6.5141762 -6.5141762 -6.5119761 -6.5119761 -6.5116654 -6.5116654 -6.5045692 -6.5045692 -6.5044895 -6.5044895 -5.7618732 -5.7618732 -3.3047575 -3.3047575 -3.2771423 -3.2771423 -3.2564451 -3.2564451 -1.5114587 -1.5114587 -1.5108069 -1.5108069 -1.5075445 -1.5075445 -1.5044150 -1.5044150 -1.5040143 -1.5040143 -1.5024432 -1.5024432 -1.5020093 -1.5020093 -1.4998402 -1.4998402 -1.4986548 -1.4986548 -1.4968795 -1.4968795 -0.1063983 -0.1063983 0.0106180 0.0106180 0.2636550 0.2636550 0.3336023 0.3336023 0.3900977 0.3900977 0.4387620 0.4387620 0.4864280 0.4864280 0.5015854 0.5015854 0.5551551 0.5551551 0.6611979 0.6611979 0.7238315 0.7238315 0.7858189 0.7858189 0.8720846 0.8720846 1.0220454 1.0220454 1.0578646 1.0578646 1.1340353 1.1340353 1.2250808 1.2250808 1.3021321 1.3021321 1.4058200 1.4058200 1.4608434 1.4608434 1.5832584 1.5832584 1.6746972 1.6746972 1.7786006 1.7786006 1.9303761 1.9303761 1.9907112 1.9907112 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 1071.849 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22727 0.40000 3446 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142170 -6.5142170 -6.5141820 -6.5141820 -6.5119754 -6.5119754 -6.5116654 -6.5116654 -6.5045694 -6.5045694 -6.5044873 -6.5044873 -5.7618701 -5.7618701 -3.3048124 -3.3048124 -3.2771372 -3.2771372 -3.2564405 -3.2564405 -1.5114728 -1.5114728 -1.5107488 -1.5107488 -1.5076649 -1.5076649 -1.5045203 -1.5045203 -1.5041435 -1.5041435 -1.5022807 -1.5022807 -1.5017697 -1.5017697 -1.4996244 -1.4996244 -1.4986242 -1.4986242 -1.4968893 -1.4968893 -0.0942219 -0.0942219 0.0206620 0.0206620 0.2520064 0.2520064 0.3148158 0.3148158 0.3985751 0.3985751 0.4348208 0.4348208 0.4824110 0.4824110 0.5011334 0.5011334 0.5553947 0.5553947 0.6618706 0.6618706 0.7220868 0.7220868 0.7926283 0.7926283 0.8735209 0.8735209 1.0256259 1.0256259 1.0448604 1.0448604 1.1254918 1.1254918 1.2135343 1.2135343 1.2909905 1.2909905 1.3952608 1.3952608 1.4629698 1.4629698 1.5933530 1.5933530 1.6510633 1.6510633 1.7612321 1.7612321 1.9662034 1.9662034 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 1065.715 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22727 0.42222 3447 MATRIX SIZE 696 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142231 -6.5142231 -6.5141862 -6.5141862 -6.5119741 -6.5119741 -6.5116644 -6.5116644 -6.5045693 -6.5045693 -6.5044829 -6.5044829 -5.7618676 -5.7618676 -3.3048576 -3.3048576 -3.2771326 -3.2771326 -3.2564364 -3.2564364 -1.5115255 -1.5115255 -1.5106505 -1.5106505 -1.5077550 -1.5077550 -1.5046019 -1.5046019 -1.5042350 -1.5042350 -1.5022077 -1.5022077 -1.5014998 -1.5014998 -1.4994377 -1.4994377 -1.4985943 -1.4985943 -1.4968477 -1.4968477 -0.0829758 -0.0829758 0.0291987 0.0291987 0.2424965 0.2424965 0.2964375 0.2964375 0.4081816 0.4081816 0.4319107 0.4319107 0.4779838 0.4779838 0.5006376 0.5006376 0.5552940 0.5552940 0.6628522 0.6628522 0.7187748 0.7187748 0.8017534 0.8017534 0.8739841 0.8739841 1.0225309 1.0225309 1.0405132 1.0405132 1.1177057 1.1177057 1.2024615 1.2024615 1.2862340 1.2862340 1.3780014 1.3780014 1.4744565 1.4744565 1.6010285 1.6010285 1.6311039 1.6311039 1.7441932 1.7441932 1.9866971 1.9866971 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11238.451 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.010 1065.715 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22727 0.44444 3448 MATRIX SIZE 696 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142285 -6.5142285 -6.5141922 -6.5141922 -6.5119721 -6.5119721 -6.5116655 -6.5116655 -6.5045698 -6.5045698 -6.5044839 -6.5044839 -5.7618657 -5.7618657 -3.3048924 -3.3048924 -3.2771295 -3.2771295 -3.2564341 -3.2564341 -1.5115526 -1.5115526 -1.5105867 -1.5105867 -1.5078317 -1.5078317 -1.5046549 -1.5046549 -1.5043398 -1.5043398 -1.5021311 -1.5021311 -1.5013049 -1.5013049 -1.4993192 -1.4993192 -1.4985817 -1.4985817 -1.4968653 -1.4968653 -0.0733505 -0.0733505 0.0357164 0.0357164 0.2365858 0.2365858 0.2793626 0.2793626 0.4176844 0.4176844 0.4300551 0.4300551 0.4731464 0.4731464 0.5000800 0.5000800 0.5549977 0.5549977 0.6638650 0.6638650 0.7151282 0.7151282 0.8121237 0.8121237 0.8724731 0.8724731 1.0152725 1.0152725 1.0423786 1.0423786 1.1119997 1.1119997 1.1914461 1.1914461 1.2881935 1.2881935 1.3591482 1.3591482 1.4899334 1.4899334 1.5943231 1.5943231 1.6263896 1.6263896 1.7283202 1.7283202 1.9963949 1.9963949 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22727 0.46667 3449 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142320 -6.5142320 -6.5141951 -6.5141951 -6.5119729 -6.5119729 -6.5116659 -6.5116659 -6.5045698 -6.5045698 -6.5044819 -6.5044819 -5.7618645 -5.7618645 -3.3049160 -3.3049160 -3.2771272 -3.2771272 -3.2564316 -3.2564316 -1.5116249 -1.5116249 -1.5105309 -1.5105309 -1.5079013 -1.5079013 -1.5047021 -1.5047021 -1.5043699 -1.5043699 -1.5021073 -1.5021073 -1.5011517 -1.5011517 -1.4992329 -1.4992329 -1.4985797 -1.4985797 -1.4968958 -1.4968958 -0.0661848 -0.0661848 0.0399485 0.0399485 0.2349868 0.2349868 0.2646792 0.2646792 0.4248150 0.4248150 0.4302747 0.4302747 0.4682125 0.4682125 0.4995804 0.4995804 0.5546774 0.5546774 0.6646926 0.6646926 0.7121602 0.7121602 0.8222107 0.8222107 0.8688769 0.8688769 1.0102866 1.0102866 1.0436051 1.0436051 1.1094152 1.1094152 1.1818202 1.1818202 1.2956305 1.2956305 1.3409058 1.3409058 1.5068747 1.5068747 1.5760926 1.5760926 1.6335949 1.6335949 1.7149438 1.7149438 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22727 0.48889 3450 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142336 -6.5142336 -6.5141964 -6.5141964 -6.5119728 -6.5119728 -6.5116658 -6.5116658 -6.5045699 -6.5045699 -6.5044816 -6.5044816 -5.7618638 -5.7618638 -3.3049279 -3.3049279 -3.2771261 -3.2771261 -3.2564306 -3.2564306 -1.5116497 -1.5116497 -1.5105003 -1.5105003 -1.5079255 -1.5079255 -1.5047231 -1.5047231 -1.5044021 -1.5044021 -1.5020982 -1.5020982 -1.5010716 -1.5010716 -1.4991820 -1.4991820 -1.4985736 -1.4985736 -1.4968994 -1.4968994 -0.0623221 -0.0623221 0.0419650 0.0419650 0.2367691 0.2367691 0.2544852 0.2544852 0.4262519 0.4262519 0.4339143 0.4339143 0.4645121 0.4645121 0.4992839 0.4992839 0.5544765 0.5544765 0.6651577 0.6651577 0.7105177 0.7105177 0.8293147 0.8293147 0.8651080 0.8651080 1.0081478 1.0081478 1.0436454 1.0436454 1.1090784 1.1090784 1.1759454 1.1759454 1.3063413 1.3063413 1.3250029 1.3250029 1.5219469 1.5219469 1.5596120 1.5596120 1.6396636 1.6396636 1.7066545 1.7066545 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 115 ===> TOTAL CPU TIME: 0.5 (INIT = 0.1 + K-POINTS = 0.4) > SUM OF WALL CLOCK TIMES: 0.5 (INIT = 0.2 + K-POINTS = 0.4) Maximum WALL clock time: 57.2065811157227 Maximum CPU time: 56.0500000000000